(2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C21H20FN3O3 — CID 46837076

IUPAC(2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESN#Cc1cc(C2CCCC2)c(O)cc1NC(=O)[C@@H]1CNc2ccc(F)cc2O1
InChIInChI=1S/C21H20FN3O3/c22-14-5-6-16-19(8-14)28-20(11-24-16)21(27)25-17-9-18(26)15(7-13(17)10-23)12-3-1-2-4-12/h5-9,12,20,24,26H,1-4,11H2,(H,25,27)/t20-/m0/s1
InChIKeyKVDUDFCRULSHBV-FQEVSTJZSA-N
MW381.41 g/mol
LogP3.87
Rot. Bonds3

About (2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

(2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46837076) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is (2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID46837076
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name(2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESN#Cc1cc(C2CCCC2)c(O)cc1NC(=O)[C@@H]1CNc2ccc(F)cc2O1
InChIInChI=1S/C21H20FN3O3/c22-14-5-6-16-19(8-14)28-20(11-24-16)21(27)25-17-9-18(26)15(7-13(17)10-23)12-3-1-2-4-12/h5-9,12,20,24,26H,1-4,11H2,(H,25,27)/t20-/m0/s1
InChIKeyKVDUDFCRULSHBV-FQEVSTJZSA-N
XLogP3.87
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46837076) is (2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is N#Cc1cc(C2CCCC2)c(O)cc1NC(=O)[C@@H]1CNc2ccc(F)cc2O1.
What is the InChIKey of (2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is KVDUDFCRULSHBV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20FN3O3/c22-14-5-6-16-19(8-14)28-20(11-24-16)21(27)25-17-9-18(26)15(7-13(17)10-23)12-3-1-2-4-12/h5-9,12,20,24,26H,1-4,11H2,(H,25,27)/t20-/m0/s1.
What are the key properties of (2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
(2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46837076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).