3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea

C29H33FN4O5 — CID 54621351

IUPAC3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
SMILESCOc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2F)O3)c1
InChIInChI=1S/C29H33FN4O5/c1-18-15-34(19(2)17-35)28(36)23-13-21(20-8-7-9-22(12-20)38-4)14-31-27(23)39-26(18)16-33(3)29(37)32-25-11-6-5-10-24(25)30/h5-14,18-19,26,35H,15-17H2,1-4H3,(H,32,37)/t18-,19+,26-/m1/s1
InChIKeyVTGMGIZZWOATTF-UYXZNNOOSA-N
MW536.60 g/mol
LogP4.28
Rot. Bonds7

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

3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (PubChem CID 54621351) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
PubChem CID54621351
Molecular FormulaC29H33FN4O5
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC Name3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
SMILESCOc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2F)O3)c1
InChIInChI=1S/C29H33FN4O5/c1-18-15-34(19(2)17-35)28(36)23-13-21(20-8-7-9-22(12-20)38-4)14-31-27(23)39-26(18)16-33(3)29(37)32-25-11-6-5-10-24(25)30/h5-14,18-19,26,35H,15-17H2,1-4H3,(H,32,37)/t18-,19+,26-/m1/s1
InChIKeyVTGMGIZZWOATTF-UYXZNNOOSA-N
XLogP4.28
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea with MolForge

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Related Compounds

3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-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-methylurea
CID 46903525
3-(2,5-difluorophenyl)-1-[[(2S,3R)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54624074
N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide
CID 54627618
N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 54626168
3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54630193
(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 44617724
2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54621117
1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 44505912
1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44505288
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54625486
1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54625488
3-(2-fluorophenyl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54620574

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (CID 54621351) is 3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2F)O3)c1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
The InChIKey is VTGMGIZZWOATTF-UYXZNNOOSA-N. The full InChI is InChI=1S/C29H33FN4O5/c1-18-15-34(19(2)17-35)28(36)23-13-21(20-8-7-9-22(12-20)38-4)14-31-27(23)39-26(18)16-33(3)29(37)32-25-11-6-5-10-24(25)30/h5-14,18-19,26,35H,15-17H2,1-4H3,(H,32,37)/t18-,19+,26-/m1/s1.
What are the key properties of 3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea has a molecular weight of 536.60 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 54621351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).