3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid

C29H25FN4O3 — CID 135131951

IUPAC3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CCC(=O)O)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C29H25FN4O3/c1-16-22-9-8-21-25(20-5-3-4-6-23(20)30)33-28(17-11-12-32-19(13-17)7-10-24(35)36)34-27(21)29(22,2)14-18(15-31)26(16)37/h3-6,11-14,16,22H,7-10H2,1-2H3,(H,35,36)/t16-,22-,29-/m1/s1
InChIKeyNOOLAGDGTZMYDR-VSUWZMIJSA-N
MW496.54 g/mol
LogP4.85
Rot. Bonds5

About 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid

3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid (PubChem CID 135131951) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
PubChem CID135131951
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CCC(=O)O)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C29H25FN4O3/c1-16-22-9-8-21-25(20-5-3-4-6-23(20)30)33-28(17-11-12-32-19(13-17)7-10-24(35)36)34-27(21)29(22,2)14-18(15-31)26(16)37/h3-6,11-14,16,22H,7-10H2,1-2H3,(H,35,36)/t16-,22-,29-/m1/s1
InChIKeyNOOLAGDGTZMYDR-VSUWZMIJSA-N
XLogP4.85
TPSA116.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid (CID 135131951) is 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CCC(=O)O)c4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
The InChIKey is NOOLAGDGTZMYDR-VSUWZMIJSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-16-22-9-8-21-25(20-5-3-4-6-23(20)30)33-28(17-11-12-32-19(13-17)7-10-24(35)36)34-27(21)29(22,2)14-18(15-31)26(16)37/h3-6,11-14,16,22H,7-10H2,1-2H3,(H,35,36)/t16-,22-,29-/m1/s1.
What are the key properties of 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid has a molecular weight of 496.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 135131951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).