(1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile

C82H73BBr2N16O5 — CID 160882376

IUPAC(1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile
SMILESBrc1c(-c2ccccn2)nc2n1[C@H]1CC[C@@H]2C1.CC1(C)OB(c2ccc3nccc(C#N)c3c2)OC1(C)C.NC(=O)c1ccnc2ccc(-c3c(-c4ccccn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.NC(=O)c1ccnc2ccc(-c3c(-c4ccccn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.O=C(CBr)c1ccccn1
InChIInChI=1S/2C23H19N5O.C16H17BN2O2.C13H12BrN3.C7H6BrNO/c2*24-22(29)16-8-10-26-18-7-5-13(12-17(16)18)21-20(19-3-1-2-9-25-19)27-23-14-4-6-15(11-14)28(21)23;1-15(2)16(3,4)21-17(20-15)12-5-6-14-13(9-12)11(10-18)7-8-19-14;14-12-11(10-3-1-2-6-15-10)16-13-8-4-5-9(7-8)17(12)13;8-5-7(10)6-3-1-2-4-9-6/h2*1-3,5,7-10,12,14-15H,4,6,11H2,(H2,24,29);5-9H,1-4H3;1-3,6,8-9H,4-5,7H2;1-4H,5H2/t2*14-,15+;;8-,9+;/m11.1./s1
InChIKeySNEWENXLBZGQGG-QIKTXMAXSA-N
MW1533.21 g/mol
LogP15.76
Rot. Bonds10

About (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile

(1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile (PubChem CID 160882376) has the molecular formula C82H73BBr2N16O5 and a molecular weight of 1533.21 g/mol. Its IUPAC name is (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name(1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile
PubChem CID160882376
Molecular FormulaC82H73BBr2N16O5
Molecular Weight1533.21 g/mol
Exact Mass1530.44
IUPAC Name(1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile
SMILESBrc1c(-c2ccccn2)nc2n1[C@H]1CC[C@@H]2C1.CC1(C)OB(c2ccc3nccc(C#N)c3c2)OC1(C)C.NC(=O)c1ccnc2ccc(-c3c(-c4ccccn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.NC(=O)c1ccnc2ccc(-c3c(-c4ccccn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.O=C(CBr)c1ccccn1
InChIInChI=1S/2C23H19N5O.C16H17BN2O2.C13H12BrN3.C7H6BrNO/c2*24-22(29)16-8-10-26-18-7-5-13(12-17(16)18)21-20(19-3-1-2-9-25-19)27-23-14-4-6-15(11-14)28(21)23;1-15(2)16(3,4)21-17(20-15)12-5-6-14-13(9-12)11(10-18)7-8-19-14;14-12-11(10-3-1-2-6-15-10)16-13-8-4-5-9(7-8)17(12)13;8-5-7(10)6-3-1-2-4-9-6/h2*1-3,5,7-10,12,14-15H,4,6,11H2,(H2,24,29);5-9H,1-4H3;1-3,6,8-9H,4-5,7H2;1-4H,5H2/t2*14-,15+;;8-,9+;/m11.1./s1
InChIKeySNEWENXLBZGQGG-QIKTXMAXSA-N
XLogP15.76
TPSA289.19 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.21
LogP ≤ 515.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile with MolForge

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Related Compounds

(1S,4R)-2-azabicyclo[2.2.1]heptan-3-one;(1S,7R)-3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 157456295
6-[(1R,7S)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide
CID 158135747
6-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-[4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide
CID 159456952
6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;bis(6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide)
CID 160016891
3-Bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]pyridine-3-carbonitrile;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]pyridine-3-carboxamide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 160165738
(1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 161199658
6-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide
CID 161350355
3-Bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile
CID 162103618

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile?
The IUPAC name of (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile (CID 160882376) is (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile.
What is the SMILES notation for (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile?
The canonical SMILES for (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile is Brc1c(-c2ccccn2)nc2n1[C@H]1CC[C@@H]2C1.CC1(C)OB(c2ccc3nccc(C#N)c3c2)OC1(C)C.NC(=O)c1ccnc2ccc(-c3c(-c4ccccn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.NC(=O)c1ccnc2ccc(-c3c(-c4ccccn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.O=C(CBr)c1ccccn1.
What is the InChIKey of (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile?
The InChIKey is SNEWENXLBZGQGG-QIKTXMAXSA-N. The full InChI is InChI=1S/2C23H19N5O.C16H17BN2O2.C13H12BrN3.C7H6BrNO/c2*24-22(29)16-8-10-26-18-7-5-13(12-17(16)18)21-20(19-3-1-2-9-25-19)27-23-14-4-6-15(11-14)28(21)23;1-15(2)16(3,4)21-17(20-15)12-5-6-14-13(9-12)11(10-18)7-8-19-14;14-12-11(10-3-1-2-6-15-10)16-13-8-4-5-9(7-8)17(12)13;8-5-7(10)6-3-1-2-4-9-6/h2*1-3,5,7-10,12,14-15H,4,6,11H2,(H2,24,29);5-9H,1-4H3;1-3,6,8-9H,4-5,7H2;1-4H,5H2/t2*14-,15+;;8-,9+;/m11.1./s1.
What are the key properties of (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile?
(1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile has a molecular weight of 1533.21 g/mol, XLogP of 15.76, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-bromo-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-pyridin-2-ylethanone;bis(6-[(1S,7R)-4-pyridin-2-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile is sourced from PubChem (CID 160882376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).