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

C24H31FN4O6 — CID 59271799

IUPACtert-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
SMILESCC[C@H]1COC[C@@H](N(C)C(=O)OC(C)(C)C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21
InChIInChI=1S/C24H31FN4O6/c1-6-16-12-34-13-17(28(5)23(33)35-24(2,3)4)20-27-18(19(30)22(32)29(16)20)21(31)26-11-14-7-9-15(25)10-8-14/h7-10,16-17,30H,6,11-13H2,1-5H3,(H,26,31)/t16-,17+/m0/s1
InChIKeyOPCDRCIPUYUUPJ-DLBZAZTESA-N
MW490.53 g/mol
LogP2.91
Rot. Bonds5

About 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

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 (PubChem CID 59271799) has the molecular formula C24H31FN4O6 and a molecular weight of 490.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59271799
Molecular FormulaC24H31FN4O6
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Nametert-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
SMILESCC[C@H]1COC[C@@H](N(C)C(=O)OC(C)(C)C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21
InChIInChI=1S/C24H31FN4O6/c1-6-16-12-34-13-17(28(5)23(33)35-24(2,3)4)20-27-18(19(30)22(32)29(16)20)21(31)26-11-14-7-9-15(25)10-8-14/h7-10,16-17,30H,6,11-13H2,1-5H3,(H,26,31)/t16-,17+/m0/s1
InChIKeyOPCDRCIPUYUUPJ-DLBZAZTESA-N
XLogP2.91
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
N'-[(6S,10S)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 158001763
N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 158001766
N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
CID 123469584
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 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
CID 67316968
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
tert-butyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
CID 123415636
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 142913922
tert-butyl (2S,4R)-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 54677600
N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 54741869

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1COC[C@@H](N(C)C(=O)OC(C)(C)C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21.
What is the InChIKey of 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?
The InChIKey is OPCDRCIPUYUUPJ-DLBZAZTESA-N. The full InChI is InChI=1S/C24H31FN4O6/c1-6-16-12-34-13-17(28(5)23(33)35-24(2,3)4)20-27-18(19(30)22(32)29(16)20)21(31)26-11-14-7-9-15(25)10-8-14/h7-10,16-17,30H,6,11-13H2,1-5H3,(H,26,31)/t16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.53 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59271799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).