3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea

C30H34FN5O5 — CID 54613979

IUPAC3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H34FN5O5/c1-19-16-36(20(2)18-37)28(38)25-15-24(33-29(39)32-22-7-5-4-6-8-22)13-14-26(25)41-27(19)17-35(3)30(40)34-23-11-9-21(31)10-12-23/h4-15,19-20,27,37H,16-18H2,1-3H3,(H,34,40)(H2,32,33,39)/t19-,20-,27-/m1/s1
InChIKeyDEDBBNFBAJFQDC-SEXOINJZSA-N
MW563.63 g/mol
LogP4.85
Rot. Bonds7

About 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea

3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea (PubChem CID 54613979) has the molecular formula C30H34FN5O5 and a molecular weight of 563.63 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
PubChem CID54613979
Molecular FormulaC30H34FN5O5
Molecular Weight563.63 g/mol
Exact Mass563.25
IUPAC Name3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H34FN5O5/c1-19-16-36(20(2)18-37)28(38)25-15-24(33-29(39)32-22-7-5-4-6-8-22)13-14-26(25)41-27(19)17-35(3)30(40)34-23-11-9-21(31)10-12-23/h4-15,19-20,27,37H,16-18H2,1-3H3,(H,34,40)(H2,32,33,39)/t19-,20-,27-/m1/s1
InChIKeyDEDBBNFBAJFQDC-SEXOINJZSA-N
XLogP4.85
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2R,3S)-8-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44500435
1-[[(3S,9S,10S)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-phenylurea
CID 54617859
1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea
CID 54614598
N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-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]benzamide
CID 54616797
N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-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]benzamide
CID 44617795
1-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(phenylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 54617424
1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea
CID 44505091
3-(4-fluorophenyl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
CID 54617984
3-(4-fluorophenyl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
CID 54617983
1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44500627
1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea
CID 54618050
1-[[(3R,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44620565

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea (CID 54613979) is 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea?
The InChIKey is DEDBBNFBAJFQDC-SEXOINJZSA-N. The full InChI is InChI=1S/C30H34FN5O5/c1-19-16-36(20(2)18-37)28(38)25-15-24(33-29(39)32-22-7-5-4-6-8-22)13-14-26(25)41-27(19)17-35(3)30(40)34-23-11-9-21(31)10-12-23/h4-15,19-20,27,37H,16-18H2,1-3H3,(H,34,40)(H2,32,33,39)/t19-,20-,27-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea?
3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea has a molecular weight of 563.63 g/mol, XLogP of 4.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 54613979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).