cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide

C28H30FN5O4 — CID 90646198

IUPACcis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide
SMILESCn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)[C@H]2C[C@H]2F)c1=O
InChIInChI=1S/C28H30FN5O4/c1-28(2)11-15-9-22-27(38)34(7-6-33(22)23(15)12-28)24-19(14-35)17(4-5-30-24)16-8-21(26(37)32(3)13-16)31-25(36)18-10-20(18)29/h4-5,8-9,13,18,20,35H,6-7,10-12,14H2,1-3H3,(H,31,36)/t18-,20+/m0/s1
InChIKeyRWAZIRJDFISUJH-AZUAARDMSA-N
MW519.58 g/mol
LogP2.82
Rot. Bonds5

About cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 90646198) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID90646198
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Namecis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide
SMILESCn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)[C@H]2C[C@H]2F)c1=O
InChIInChI=1S/C28H30FN5O4/c1-28(2)11-15-9-22-27(38)34(7-6-33(22)23(15)12-28)24-19(14-35)17(4-5-30-24)16-8-21(26(37)32(3)13-16)31-25(36)18-10-20(18)29/h4-5,8-9,13,18,20,35H,6-7,10-12,14H2,1-3H3,(H,31,36)/t18-,20+/m0/s1
InChIKeyRWAZIRJDFISUJH-AZUAARDMSA-N
XLogP2.82
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide (CID 90646198) is cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide is Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)[C@H]2C[C@H]2F)c1=O.
What is the InChIKey of cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is RWAZIRJDFISUJH-AZUAARDMSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-28(2)11-15-9-22-27(38)34(7-6-33(22)23(15)12-28)24-19(14-35)17(4-5-30-24)16-8-21(26(37)32(3)13-16)31-25(36)18-10-20(18)29/h4-5,8-9,13,18,20,35H,6-7,10-12,14H2,1-3H3,(H,31,36)/t18-,20+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 90646198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).