tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate

C34H42FN5O5 — CID 175845523

IUPACtert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate
SMILESCOc1ccc(CNc2cc3c(cn2)CN(c2c(C)cccc2F)C(=O)N3[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C34H42FN5O5/c1-22-9-7-11-27(35)31(22)39-21-24-20-37-30(36-19-23-12-13-26(43-5)17-29(23)44-6)18-28(24)40(32(39)41)25-10-8-15-38(16-14-25)33(42)45-34(2,3)4/h7,9,11-13,17-18,20,25H,8,10,14-16,19,21H2,1-6H3,(H,36,37)/t25-/m1/s1
InChIKeyHCGHQDUKPAMXKA-RUZDIDTESA-N
MW619.74 g/mol
LogP6.89
Rot. Bonds7

About tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate

tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate (PubChem CID 175845523) has the molecular formula C34H42FN5O5 and a molecular weight of 619.74 g/mol. Its IUPAC name is tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate
PubChem CID175845523
Molecular FormulaC34H42FN5O5
Molecular Weight619.74 g/mol
Exact Mass619.32
IUPAC Nametert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate
SMILESCOc1ccc(CNc2cc3c(cn2)CN(c2c(C)cccc2F)C(=O)N3[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C34H42FN5O5/c1-22-9-7-11-27(35)31(22)39-21-24-20-37-30(36-19-23-12-13-26(43-5)17-29(23)44-6)18-28(24)40(32(39)41)25-10-8-15-38(16-14-25)33(42)45-34(2,3)4/h7,9,11-13,17-18,20,25H,8,10,14-16,19,21H2,1-6H3,(H,36,37)/t25-/m1/s1
InChIKeyHCGHQDUKPAMXKA-RUZDIDTESA-N
XLogP6.89
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 166590582
7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one
CID 156732619
7-(dimethylamino)-1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 166590544
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 67276766
1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 166590565
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol
CID 143001406
tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142515995
tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 178141612
tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate
CID 118348146
tert-butyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 51325156
tert-butyl 6-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 178141141
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate (CID 175845523) is tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate is COc1ccc(CNc2cc3c(cn2)CN(c2c(C)cccc2F)C(=O)N3[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)c(OC)c1.
What is the InChIKey of tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate?
The InChIKey is HCGHQDUKPAMXKA-RUZDIDTESA-N. The full InChI is InChI=1S/C34H42FN5O5/c1-22-9-7-11-27(35)31(22)39-21-24-20-37-30(36-19-23-12-13-26(43-5)17-29(23)44-6)18-28(24)40(32(39)41)25-10-8-15-38(16-14-25)33(42)45-34(2,3)4/h7,9,11-13,17-18,20,25H,8,10,14-16,19,21H2,1-6H3,(H,36,37)/t25-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate?
tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate has a molecular weight of 619.74 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 175845523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).