tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate

C30H37ClFN5O4 — CID 67416386

IUPACtert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)NC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2c1=O
InChIInChI=1S/C30H37ClFN5O4/c1-29(2,3)34-25(38)18-37-26(19-8-10-23(32)22(31)16-19)33-24-11-9-20(17-21(24)27(37)39)35-12-7-13-36(15-14-35)28(40)41-30(4,5)6/h8-11,16-17H,7,12-15,18H2,1-6H3,(H,34,38)
InChIKeyVPIFWHLCGPOGQX-UHFFFAOYSA-N
MW586.11 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate (PubChem CID 67416386) has the molecular formula C30H37ClFN5O4 and a molecular weight of 586.11 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
PubChem CID67416386
Molecular FormulaC30H37ClFN5O4
Molecular Weight586.11 g/mol
Exact Mass585.25
IUPAC Nametert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)NC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2c1=O
InChIInChI=1S/C30H37ClFN5O4/c1-29(2,3)34-25(38)18-37-26(19-8-10-23(32)22(31)16-19)33-24-11-9-20(17-21(24)27(37)39)35-12-7-13-36(15-14-35)28(40)41-30(4,5)6/h8-11,16-17H,7,12-15,18H2,1-6H3,(H,34,38)
InChIKeyVPIFWHLCGPOGQX-UHFFFAOYSA-N
XLogP5.22
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 59518941
tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate
CID 90878419
tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate
CID 67417921
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
2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 59518966
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide
CID 68523698
2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 24965442
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)NC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2c1=O.
What is the InChIKey of tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is VPIFWHLCGPOGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN5O4/c1-29(2,3)34-25(38)18-37-26(19-8-10-23(32)22(31)16-19)33-24-11-9-20(17-21(24)27(37)39)35-12-7-13-36(15-14-35)28(40)41-30(4,5)6/h8-11,16-17H,7,12-15,18H2,1-6H3,(H,34,38).
What are the key properties of tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 586.11 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 67416386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).