methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

C24H29N3O7 — CID 58900456

IUPACmethyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1OC(=O)c1ccccc1)CCCCC2N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O7/c1-24(2,3)34-23(31)26(4)16-13-9-10-14-27-19(16)25-17(22(30)32-5)18(20(27)28)33-21(29)15-11-7-6-8-12-15/h6-8,11-12,16H,9-10,13-14H2,1-5H3
InChIKeyHCQJTVFJBQMMKO-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.34
Rot. Bonds4

About methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 58900456) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
PubChem CID58900456
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC Namemethyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1OC(=O)c1ccccc1)CCCCC2N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O7/c1-24(2,3)34-23(31)26(4)16-13-9-10-14-27-19(16)25-17(22(30)32-5)18(20(27)28)33-21(29)15-11-7-6-8-12-15/h6-8,11-12,16H,9-10,13-14H2,1-5H3
InChIKeyHCQJTVFJBQMMKO-UHFFFAOYSA-N
XLogP3.34
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate with MolForge

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Related Compounds

methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
CID 23626611
tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate
CID 23625992
methyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
CID 23626612
methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
CID 54709851
methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 159272890
methyl 3-hydroxy-9-[methyl-[(1S)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 173049521
tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 159138080
methyl 3-methyl-9-[methyl(propan-2-yl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
CID 59771055
methyl 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 161211896
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505713
tert-butyl N-[(7R)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-N-methylcarbamate
CID 171624591

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The IUPAC name of methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 58900456) is methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.
What is the SMILES notation for methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The canonical SMILES for methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is COC(=O)c1nc2n(c(=O)c1OC(=O)c1ccccc1)CCCCC2N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The InChIKey is HCQJTVFJBQMMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7/c1-24(2,3)34-23(31)26(4)16-13-9-10-14-27-19(16)25-17(22(30)32-5)18(20(27)28)33-21(29)15-11-7-6-8-12-15/h6-8,11-12,16H,9-10,13-14H2,1-5H3.
What are the key properties of methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 58900456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).