1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea

C33H35FN4O6S — CID 57334500

IUPAC1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
SMILESCC1CN(C(C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2OC1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C33H35FN4O6S/c1-21-18-38(22(2)20-39)32(40)27-11-7-13-29(36-33(41)35-28-12-6-9-23-8-4-5-10-26(23)28)31(27)44-30(21)19-37(3)45(42,43)25-16-14-24(34)15-17-25/h4-17,21-22,30,39H,18-20H2,1-3H3,(H2,35,36,41)
InChIKeyLHUPWNMUDNKYCT-UHFFFAOYSA-N
MW634.73 g/mol
LogP5.16
Rot. Bonds8

About 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea

1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea (PubChem CID 57334500) has the molecular formula C33H35FN4O6S and a molecular weight of 634.73 g/mol. Its IUPAC name is 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
PubChem CID57334500
Molecular FormulaC33H35FN4O6S
Molecular Weight634.73 g/mol
Exact Mass634.23
IUPAC Name1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
SMILESCC1CN(C(C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2OC1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C33H35FN4O6S/c1-21-18-38(22(2)20-39)32(40)27-11-7-13-29(36-33(41)35-28-12-6-9-23-8-4-5-10-26(23)28)31(27)44-30(21)19-37(3)45(42,43)25-16-14-24(34)15-17-25/h4-17,21-22,30,39H,18-20H2,1-3H3,(H2,35,36,41)
InChIKeyLHUPWNMUDNKYCT-UHFFFAOYSA-N
XLogP5.16
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea with MolForge

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Related Compounds

1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
CID 71759659
1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
CID 57334353
1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
CID 46912152
1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44500112
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
1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea
CID 57334205
N-[[(2R,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44500684
1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
CID 57335264
1-[(3R,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea
CID 44616561
1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea
CID 44620658
1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea
CID 71663348
1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 75250387

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea (CID 57334500) is 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea is CC1CN(C(C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2OC1CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?
The InChIKey is LHUPWNMUDNKYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O6S/c1-21-18-38(22(2)20-39)32(40)27-11-7-13-29(36-33(41)35-28-12-6-9-23-8-4-5-10-26(23)28)31(27)44-30(21)19-37(3)45(42,43)25-16-14-24(34)15-17-25/h4-17,21-22,30,39H,18-20H2,1-3H3,(H2,35,36,41).
What are the key properties of 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?
1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea has a molecular weight of 634.73 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 57334500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).