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

C29H28FN3O4 — CID 135132114

IUPAC3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
SMILESC[C@H]1C(=O)/C(=C\O)C[C@@]2(C)c3nc(-c4ccnc(CCC(=O)O)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C29H28FN3O4/c1-16-22-9-8-21-25(20-5-3-4-6-23(20)30)32-28(17-11-12-31-19(13-17)7-10-24(35)36)33-27(21)29(22,2)14-18(15-34)26(16)37/h3-6,11-13,15-16,22,34H,7-10,14H2,1-2H3,(H,35,36)/b18-15-/t16-,22-,29-/m1/s1
InChIKeyLHWKWQHSGLXOHM-LPDBYRAASA-N
MW501.56 g/mol
LogP5.23
Rot. Bonds5

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

3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid (PubChem CID 135132114) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
PubChem CID135132114
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC Name3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
SMILESC[C@H]1C(=O)/C(=C\O)C[C@@]2(C)c3nc(-c4ccnc(CCC(=O)O)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C29H28FN3O4/c1-16-22-9-8-21-25(20-5-3-4-6-23(20)30)32-28(17-11-12-31-19(13-17)7-10-24(35)36)33-27(21)29(22,2)14-18(15-34)26(16)37/h3-6,11-13,15-16,22,34H,7-10,14H2,1-2H3,(H,35,36)/b18-15-/t16-,22-,29-/m1/s1
InChIKeyLHWKWQHSGLXOHM-LPDBYRAASA-N
XLogP5.23
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid (CID 135132114) is 3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-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,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid is C[C@H]1C(=O)/C(=C\O)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,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
The InChIKey is LHWKWQHSGLXOHM-LPDBYRAASA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-16-22-9-8-21-25(20-5-3-4-6-23(20)30)32-28(17-11-12-31-19(13-17)7-10-24(35)36)33-27(21)29(22,2)14-18(15-34)26(16)37/h3-6,11-13,15-16,22,34H,7-10,14H2,1-2H3,(H,35,36)/b18-15-/t16-,22-,29-/m1/s1.
What are the key properties of 3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid?
3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid has a molecular weight of 501.56 g/mol, XLogP of 5.23, 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,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 135132114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).