6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C25H29N5O3 — CID 71667639

IUPAC6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1N1CCNCC1)O2
InChIInChI=1S/C25H29N5O3/c26-14-16-5-6-23-20(11-16)28-15-24(33-23)25(32)29-19-13-22(31)18(17-3-1-2-4-17)12-21(19)30-9-7-27-8-10-30/h5-6,11-13,17,24,27-28,31H,1-4,7-10,15H2,(H,29,32)
InChIKeyQSYYUWLLFBFCSJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.14
Rot. Bonds4

About 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 71667639) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID71667639
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1N1CCNCC1)O2
InChIInChI=1S/C25H29N5O3/c26-14-16-5-6-23-20(11-16)28-15-24(33-23)25(32)29-19-13-22(31)18(17-3-1-2-4-17)12-21(19)30-9-7-27-8-10-30/h5-6,11-13,17,24,27-28,31H,1-4,7-10,15H2,(H,29,32)
InChIKeyQSYYUWLLFBFCSJ-UHFFFAOYSA-N
XLogP3.14
TPSA109.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(4-cyclopentyl-2-fluoro-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46836133
N-[4-cyclopentyl-5-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46836391
(2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46836458
(2R)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46836746
N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46836815
N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46836820
N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46836944
6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46837010
(2S)-N-(2-cyano-4-cyclopentyl-5-hydroxyphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46837076
N-[4-cyclopentyl-2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxyphenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 59394961
N-(4-tert-butyl-3-hydroxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 59394999
(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 59395004

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 71667639) is 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is N#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1N1CCNCC1)O2.
What is the InChIKey of 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is QSYYUWLLFBFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c26-14-16-5-6-23-20(11-16)28-15-24(33-23)25(32)29-19-13-22(31)18(17-3-1-2-4-17)12-21(19)30-9-7-27-8-10-30/h5-6,11-13,17,24,27-28,31H,1-4,7-10,15H2,(H,29,32).
What are the key properties of 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-(4-cyclopentyl-5-hydroxy-2-piperazin-1-ylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 71667639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).