4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C41H44FN3O5 — CID 16743078

IUPAC4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(C(=O)c3ccccc3)c3ccc(F)cc3O1)CC1(CCCC1)O2
InChIInChI=1S/C41H44FN3O5/c1-2-27-15-18-36-31(21-27)33(24-41(50-36)19-9-10-20-41)43-25-35(46)32(22-28-11-5-3-6-12-28)44-39(47)38-26-45(40(48)29-13-7-4-8-14-29)34-17-16-30(42)23-37(34)49-38/h3-8,11-18,21,23,32-33,35,38,43,46H,2,9-10,19-20,22,24-26H2,1H3,(H,44,47)/t32-,33?,35+,38?/m0/s1
InChIKeyMLPJENWSQVYGBS-WLSJQDBNSA-N
MW677.82 g/mol
LogP6.31
Rot. Bonds10

About 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 16743078) has the molecular formula C41H44FN3O5 and a molecular weight of 677.82 g/mol. Its IUPAC name is 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID16743078
Molecular FormulaC41H44FN3O5
Molecular Weight677.82 g/mol
Exact Mass677.33
IUPAC Name4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(C(=O)c3ccccc3)c3ccc(F)cc3O1)CC1(CCCC1)O2
InChIInChI=1S/C41H44FN3O5/c1-2-27-15-18-36-31(21-27)33(24-41(50-36)19-9-10-20-41)43-25-35(46)32(22-28-11-5-3-6-12-28)44-39(47)38-26-45(40(48)29-13-7-4-8-14-29)34-17-16-30(42)23-37(34)49-38/h3-8,11-18,21,23,32-33,35,38,43,46H,2,9-10,19-20,22,24-26H2,1H3,(H,44,47)/t32-,33?,35+,38?/m0/s1
InChIKeyMLPJENWSQVYGBS-WLSJQDBNSA-N
XLogP6.31
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.82
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]propanamide
CID 16747233
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 58268510
N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide
CID 90254774
N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1,2-oxazole-5-carboxamide
CID 90254860
4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 58940858
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 90254746
(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol
CID 59468644
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-(2,2,2-trifluoroethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67304855
N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 68698075
2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 90254805
N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 67305637
N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 90254908

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 16743078) is 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(C(=O)c3ccccc3)c3ccc(F)cc3O1)CC1(CCCC1)O2.
What is the InChIKey of 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MLPJENWSQVYGBS-WLSJQDBNSA-N. The full InChI is InChI=1S/C41H44FN3O5/c1-2-27-15-18-36-31(21-27)33(24-41(50-36)19-9-10-20-41)43-25-35(46)32(22-28-11-5-3-6-12-28)44-39(47)38-26-45(40(48)29-13-7-4-8-14-29)34-17-16-30(42)23-37(34)49-38/h3-8,11-18,21,23,32-33,35,38,43,46H,2,9-10,19-20,22,24-26H2,1H3,(H,44,47)/t32-,33?,35+,38?/m0/s1.
What are the key properties of 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 677.82 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 16743078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).