3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid

C29H27FN4O3 — CID 135131339

IUPAC3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[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/C29H27FN4O3/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/h3-6,11-13,16,22,37H,7-10,14H2,1-2H3,(H,35,36)/t16-,22-,29-/m1/s1
InChIKeyASBDRXFZWSKAGY-VSUWZMIJSA-N
MW498.56 g/mol
LogP5.56
Rot. Bonds5

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

3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid (PubChem CID 135131339) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
PubChem CID135131339
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[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/C29H27FN4O3/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/h3-6,11-13,16,22,37H,7-10,14H2,1-2H3,(H,35,36)/t16-,22-,29-/m1/s1
InChIKeyASBDRXFZWSKAGY-VSUWZMIJSA-N
XLogP5.56
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[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,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid (CID 135131339) is 3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[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,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
The InChIKey is ASBDRXFZWSKAGY-VSUWZMIJSA-N. The full InChI is InChI=1S/C29H27FN4O3/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/h3-6,11-13,16,22,37H,7-10,14H2,1-2H3,(H,35,36)/t16-,22-,29-/m1/s1.
What are the key properties of 3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid has a molecular weight of 498.56 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6aR,7R,10aR)-9-cyano-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 135131339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).