ethyl 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]propanoate

C31H29FN4O3 — CID 135131539

IUPACethyl 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]propanoate
SMILESCCOC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C31H29FN4O3/c1-4-39-26(37)12-9-21-15-19(13-14-34-21)30-35-27(22-7-5-6-8-25(22)32)23-10-11-24-18(2)28(38)20(17-33)16-31(24,3)29(23)36-30/h5-8,13-16,18,24H,4,9-12H2,1-3H3/t18-,24-,31-/m1/s1
InChIKeyJDOAXCVYIFFYCY-IEEYFSLBSA-N
MW524.60 g/mol
LogP5.33
Rot. Bonds6

About ethyl 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]propanoate

ethyl 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]propanoate (PubChem CID 135131539) has the molecular formula C31H29FN4O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is ethyl 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]propanoate.

Molecular Properties

Compound Nameethyl 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]propanoate
PubChem CID135131539
Molecular FormulaC31H29FN4O3
Molecular Weight524.60 g/mol
Exact Mass524.22
IUPAC Nameethyl 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]propanoate
SMILESCCOC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C31H29FN4O3/c1-4-39-26(37)12-9-21-15-19(13-14-34-21)30-35-27(22-7-5-6-8-25(22)32)23-10-11-24-18(2)28(38)20(17-33)16-31(24,3)29(23)36-30/h5-8,13-16,18,24H,4,9-12H2,1-3H3/t18-,24-,31-/m1/s1
InChIKeyJDOAXCVYIFFYCY-IEEYFSLBSA-N
XLogP5.33
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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]propanoate?
The IUPAC name of ethyl 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]propanoate (CID 135131539) is ethyl 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]propanoate.
What is the SMILES notation for ethyl 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]propanoate?
The canonical SMILES for ethyl 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]propanoate is CCOC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.
What is the InChIKey of ethyl 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]propanoate?
The InChIKey is JDOAXCVYIFFYCY-IEEYFSLBSA-N. The full InChI is InChI=1S/C31H29FN4O3/c1-4-39-26(37)12-9-21-15-19(13-14-34-21)30-35-27(22-7-5-6-8-25(22)32)23-10-11-24-18(2)28(38)20(17-33)16-31(24,3)29(23)36-30/h5-8,13-16,18,24H,4,9-12H2,1-3H3/t18-,24-,31-/m1/s1.
What are the key properties of ethyl 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]propanoate?
ethyl 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]propanoate has a molecular weight of 524.60 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]propanoate is sourced from PubChem (CID 135131539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).