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

C25H33FN4O6S — CID 44503724

IUPAC3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O
InChIInChI=1S/C25H33FN4O6S/c1-16-13-30(17(2)15-31)24(32)12-18-11-21(28-37(4,34)35)9-10-22(18)36-23(16)14-29(3)25(33)27-20-7-5-19(26)6-8-20/h5-11,16-17,23,28,31H,12-15H2,1-4H3,(H,27,33)/t16-,17+,23-/m0/s1
InChIKeyUXEFISKEBGDCJW-MFEFFIJZSA-N
MW536.63 g/mol
LogP2.51
Rot. Bonds7

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

3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (PubChem CID 44503724) has the molecular formula C25H33FN4O6S and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
PubChem CID44503724
Molecular FormulaC25H33FN4O6S
Molecular Weight536.63 g/mol
Exact Mass536.21
IUPAC Name3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O
InChIInChI=1S/C25H33FN4O6S/c1-16-13-30(17(2)15-31)24(32)12-18-11-21(28-37(4,34)35)9-10-22(18)36-23(16)14-29(3)25(33)27-20-7-5-19(26)6-8-20/h5-11,16-17,23,28,31H,12-15H2,1-4H3,(H,27,33)/t16-,17+,23-/m0/s1
InChIKeyUXEFISKEBGDCJW-MFEFFIJZSA-N
XLogP2.51
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44504454
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-[4-(trifluoromethyl)phenyl]urea
CID 44504115
3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 54613877
N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44503526
N-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44500350
1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44504348
N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
CID 54613798
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
1-[[(2R,3R)-9-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54614503
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
CID 44503527
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
1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44618210

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (CID 44503724) is 3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O.
What is the InChIKey of 3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?
The InChIKey is UXEFISKEBGDCJW-MFEFFIJZSA-N. The full InChI is InChI=1S/C25H33FN4O6S/c1-16-13-30(17(2)15-31)24(32)12-18-11-21(28-37(4,34)35)9-10-22(18)36-23(16)14-29(3)25(33)27-20-7-5-19(26)6-8-20/h5-11,16-17,23,28,31H,12-15H2,1-4H3,(H,27,33)/t16-,17+,23-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?
3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea has a molecular weight of 536.63 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 44503724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).