tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate

C24H31FN4O6 — CID 59271894

IUPACtert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)[C@@H](C)COC[C@@H]3N(C)C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C24H31FN4O6/c1-13-9-15(7-8-16(13)25)10-26-21(31)18-19(30)22(32)29-14(2)11-34-12-17(20(29)27-18)28(6)23(33)35-24(3,4)5/h7-9,14,17,30H,10-12H2,1-6H3,(H,26,31)/t14-,17-/m0/s1
InChIKeyVOQOWGPKLHJXTA-YOEHRIQHSA-N
MW490.53 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate

tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate (PubChem CID 59271894) has the molecular formula C24H31FN4O6 and a molecular weight of 490.53 g/mol. Its IUPAC name is tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate
PubChem CID59271894
Molecular FormulaC24H31FN4O6
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Nametert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)[C@@H](C)COC[C@@H]3N(C)C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C24H31FN4O6/c1-13-9-15(7-8-16(13)25)10-26-21(31)18-19(30)22(32)29-14(2)11-34-12-17(20(29)27-18)28(6)23(33)35-24(3,4)5/h7-9,14,17,30H,10-12H2,1-6H3,(H,26,31)/t14-,17-/m0/s1
InChIKeyVOQOWGPKLHJXTA-YOEHRIQHSA-N
XLogP2.83
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

N'-[(6R,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 54748155
tert-butyl N-[(6S,10S)-6-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate
CID 59271799
N'-[[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]methyl]-N,N,N'-trimethyloxamide
CID 143973240
(6R)-N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
CID 143973229
N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 161324065
N'-[(6S,10R)-6-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 54748157
N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682039
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclopentane]-2-carboxamide
CID 54704309
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide
CID 54677938
[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-10-hydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepin-3-yl] benzenesulfonate;N-[(4-fluoro-3-methylphenyl)methyl]-3,10-dihydroxy-6-methylidene-4-oxo-9,10-dihydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
CID 158165074
N-[(10R)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-dien-12-yl]-N',N'-dimethyloxamide
CID 91382525
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide
CID 90988958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate (CID 59271894) is tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)[C@@H](C)COC[C@@H]3N(C)C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate?
The InChIKey is VOQOWGPKLHJXTA-YOEHRIQHSA-N. The full InChI is InChI=1S/C24H31FN4O6/c1-13-9-15(7-8-16(13)25)10-26-21(31)18-19(30)22(32)29-14(2)11-34-12-17(20(29)27-18)28(6)23(33)35-24(3,4)5/h7-9,14,17,30H,10-12H2,1-6H3,(H,26,31)/t14-,17-/m0/s1.
What are the key properties of tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate?
tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate has a molecular weight of 490.53 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate is sourced from PubChem (CID 59271894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).