1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

C35H38FN5O5 — CID 44503733

IUPAC1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C35H38FN5O5/c1-22-19-41(23(2)21-42)33(43)18-25-17-28(38-34(44)37-27-13-11-26(36)12-14-27)15-16-31(25)46-32(22)20-40(3)35(45)39-30-10-6-8-24-7-4-5-9-29(24)30/h4-17,22-23,32,42H,18-21H2,1-3H3,(H,39,45)(H2,37,38,44)/t22-,23+,32-/m1/s1
InChIKeyCOKVKDRAQVGUOC-MEYXWREJSA-N
MW627.72 g/mol
LogP5.94
Rot. Bonds7

About 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (PubChem CID 44503733) has the molecular formula C35H38FN5O5 and a molecular weight of 627.72 g/mol. Its IUPAC name is 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
PubChem CID44503733
Molecular FormulaC35H38FN5O5
Molecular Weight627.72 g/mol
Exact Mass627.29
IUPAC Name1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C35H38FN5O5/c1-22-19-41(23(2)21-42)33(43)18-25-17-28(38-34(44)37-27-13-11-26(36)12-14-27)15-16-31(25)46-32(22)20-40(3)35(45)39-30-10-6-8-24-7-4-5-9-29(24)30/h4-17,22-23,32,42H,18-21H2,1-3H3,(H,39,45)(H2,37,38,44)/t22-,23+,32-/m1/s1
InChIKeyCOKVKDRAQVGUOC-MEYXWREJSA-N
XLogP5.94
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea with MolForge

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Related Compounds

1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(phenylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 44504404
1-[[(2S,3S)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 54614311
1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44503725
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44503779
1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44504403
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44504882
1-[[(2S,3R)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 44501423
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44504593
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44501858
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44504431
1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea
CID 44501591
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 54614307

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
The IUPAC name of 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (CID 44503733) is 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
The InChIKey is COKVKDRAQVGUOC-MEYXWREJSA-N. The full InChI is InChI=1S/C35H38FN5O5/c1-22-19-41(23(2)21-42)33(43)18-25-17-28(38-34(44)37-27-13-11-26(36)12-14-27)15-16-31(25)46-32(22)20-40(3)35(45)39-30-10-6-8-24-7-4-5-9-29(24)30/h4-17,22-23,32,42H,18-21H2,1-3H3,(H,39,45)(H2,37,38,44)/t22-,23+,32-/m1/s1.
What are the key properties of 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?
1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea has a molecular weight of 627.72 g/mol, XLogP of 5.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is sourced from PubChem (CID 44503733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).