tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate

C31H40FN5O5 — CID 67426113

IUPACtert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
SMILESCOc1cc(-c2nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3c(=O)n2C(C(N)=O)C(C)(C)C)ccc1F
InChIInChI=1S/C31H40FN5O5/c1-30(2,3)25(26(33)38)37-27(19-9-11-22(32)24(17-19)41-7)34-23-12-10-20(18-21(23)28(37)39)35-13-8-14-36(16-15-35)29(40)42-31(4,5)6/h9-12,17-18,25H,8,13-16H2,1-7H3,(H2,33,38)
InChIKeyRNHYNURLUUDVJH-UHFFFAOYSA-N
MW581.69 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate (PubChem CID 67426113) has the molecular formula C31H40FN5O5 and a molecular weight of 581.69 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
PubChem CID67426113
Molecular FormulaC31H40FN5O5
Molecular Weight581.69 g/mol
Exact Mass581.30
IUPAC Nametert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
SMILESCOc1cc(-c2nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3c(=O)n2C(C(N)=O)C(C)(C)C)ccc1F
InChIInChI=1S/C31H40FN5O5/c1-30(2,3)25(26(33)38)37-27(19-9-11-22(32)24(17-19)41-7)34-23-12-10-20(18-21(23)28(37)39)35-13-8-14-36(16-15-35)29(40)42-31(4,5)6/h9-12,17-18,25H,8,13-16H2,1-7H3,(H2,33,38)
InChIKeyRNHYNURLUUDVJH-UHFFFAOYSA-N
XLogP4.73
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
CID 67416386
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
2-[6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59519045
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 2-(3,4-dimethoxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-ylindole-1-carboxylate
CID 154639309
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
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tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate
CID 91250393
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
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tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate (CID 67426113) is tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate is COc1cc(-c2nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3c(=O)n2C(C(N)=O)C(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is RNHYNURLUUDVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O5/c1-30(2,3)25(26(33)38)37-27(19-9-11-22(32)24(17-19)41-7)34-23-12-10-20(18-21(23)28(37)39)35-13-8-14-36(16-15-35)29(40)42-31(4,5)6/h9-12,17-18,25H,8,13-16H2,1-7H3,(H2,33,38).
What are the key properties of tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 581.69 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 67426113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).