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

C23H18FN5O — CID 134439634

IUPAC6-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide
SMILESNC(=O)c1ccnc2ccc(-c3c(-c4ccc(F)cn4)nc4n3[C@@H]3CC[C@H]4C3)cc12
InChIInChI=1S/C23H18FN5O/c24-14-3-6-19(27-11-14)20-21(29-15-4-1-13(9-15)23(29)28-20)12-2-5-18-17(10-12)16(22(25)30)7-8-26-18/h2-3,5-8,10-11,13,15H,1,4,9H2,(H2,25,30)/t13-,15+/m0/s1
InChIKeyIMNHEZQIZVJYRU-DZGCQCFKSA-N
MW399.43 g/mol
LogP4.22
Rot. Bonds3

About 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-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide (PubChem CID 134439634) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide
PubChem CID134439634
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name6-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide
SMILESNC(=O)c1ccnc2ccc(-c3c(-c4ccc(F)cn4)nc4n3[C@@H]3CC[C@H]4C3)cc12
InChIInChI=1S/C23H18FN5O/c24-14-3-6-19(27-11-14)20-21(29-15-4-1-13(9-15)23(29)28-20)12-2-5-18-17(10-12)16(22(25)30)7-8-26-18/h2-3,5-8,10-11,13,15H,1,4,9H2,(H2,25,30)/t13-,15+/m0/s1
InChIKeyIMNHEZQIZVJYRU-DZGCQCFKSA-N
XLogP4.22
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 134439634) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1ccnc2ccc(-c3c(-c4ccc(F)cn4)nc4n3[C@@H]3CC[C@H]4C3)cc12.
What is the InChIKey of 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?
The InChIKey is IMNHEZQIZVJYRU-DZGCQCFKSA-N. The full InChI is InChI=1S/C23H18FN5O/c24-14-3-6-19(27-11-14)20-21(29-15-4-1-13(9-15)23(29)28-20)12-2-5-18-17(10-12)16(22(25)30)7-8-26-18/h2-3,5-8,10-11,13,15H,1,4,9H2,(H2,25,30)/t13-,15+/m0/s1.
What are the key properties of 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-[(1R,7S)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134439634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).