ethyl 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]propanoate

C31H32FN3O4 — CID 135131786

IUPACethyl 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]propanoate
SMILESCCOC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C/C(=C/O)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C31H32FN3O4/c1-4-39-26(37)12-9-21-15-19(13-14-33-21)30-34-27(22-7-5-6-8-25(22)32)23-10-11-24-18(2)28(38)20(17-36)16-31(24,3)29(23)35-30/h5-8,13-15,17-18,24,36H,4,9-12,16H2,1-3H3/b20-17-/t18-,24-,31-/m1/s1
InChIKeyBYFJEFMNCXYIPT-BVFMNVAMSA-N
MW529.61 g/mol
LogP5.71
Rot. Bonds6

About ethyl 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]propanoate

ethyl 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]propanoate (PubChem CID 135131786) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is ethyl 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]propanoate.

Molecular Properties

Compound Nameethyl 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]propanoate
PubChem CID135131786
Molecular FormulaC31H32FN3O4
Molecular Weight529.61 g/mol
Exact Mass529.24
IUPAC Nameethyl 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]propanoate
SMILESCCOC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C/C(=C/O)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C31H32FN3O4/c1-4-39-26(37)12-9-21-15-19(13-14-33-21)30-34-27(22-7-5-6-8-25(22)32)23-10-11-24-18(2)28(38)20(17-36)16-31(24,3)29(23)35-30/h5-8,13-15,17-18,24,36H,4,9-12,16H2,1-3H3/b20-17-/t18-,24-,31-/m1/s1
InChIKeyBYFJEFMNCXYIPT-BVFMNVAMSA-N
XLogP5.71
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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]propanoate?
The IUPAC name of ethyl 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]propanoate (CID 135131786) is ethyl 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]propanoate.
What is the SMILES notation for ethyl 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]propanoate?
The canonical SMILES for ethyl 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]propanoate is CCOC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C/C(=C/O)C(=O)[C@H](C)[C@H]2CC3)ccn1.
What is the InChIKey of ethyl 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]propanoate?
The InChIKey is BYFJEFMNCXYIPT-BVFMNVAMSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-4-39-26(37)12-9-21-15-19(13-14-33-21)30-34-27(22-7-5-6-8-25(22)32)23-10-11-24-18(2)28(38)20(17-36)16-31(24,3)29(23)35-30/h5-8,13-15,17-18,24,36H,4,9-12,16H2,1-3H3/b20-17-/t18-,24-,31-/m1/s1.
What are the key properties of ethyl 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]propanoate?
ethyl 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]propanoate has a molecular weight of 529.61 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]propanoate is sourced from PubChem (CID 135131786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).