5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C18H17BrClFN6O — CID 169126380

IUPAC5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(C)C(=O)c1cc2n(n1)CCCN(c1nc(Cl)nc3c(F)c(Br)ccc13)C2
InChIInChI=1S/C18H17BrClFN6O/c1-25(2)17(28)13-8-10-9-26(6-3-7-27(10)24-13)16-11-4-5-12(19)14(21)15(11)22-18(20)23-16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyMXPVVOLHLNLUNV-UHFFFAOYSA-N
MW467.73 g/mol
LogP3.49
Rot. Bonds2

About 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 169126380) has the molecular formula C18H17BrClFN6O and a molecular weight of 467.73 g/mol. Its IUPAC name is 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID169126380
Molecular FormulaC18H17BrClFN6O
Molecular Weight467.73 g/mol
Exact Mass466.03
IUPAC Name5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(C)C(=O)c1cc2n(n1)CCCN(c1nc(Cl)nc3c(F)c(Br)ccc13)C2
InChIInChI=1S/C18H17BrClFN6O/c1-25(2)17(28)13-8-10-9-26(6-3-7-27(10)24-13)16-11-4-5-12(19)14(21)15(11)22-18(20)23-16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyMXPVVOLHLNLUNV-UHFFFAOYSA-N
XLogP3.49
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.73
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

[5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 169126442
5-[7-bromo-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 169126311
4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
CID 166162600
5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 169126291
tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate
CID 166138910
5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 174184972
tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 164798992
N,N-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 164534309
tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
CID 171413218
N,N-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide;sulfane
CID 171650641
5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 170679539
7-hydroxy-N,N,5,7-tetramethyl-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176852737

Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 169126380) is 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(C)C(=O)c1cc2n(n1)CCCN(c1nc(Cl)nc3c(F)c(Br)ccc13)C2.
What is the InChIKey of 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is MXPVVOLHLNLUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFN6O/c1-25(2)17(28)13-8-10-9-26(6-3-7-27(10)24-13)16-11-4-5-12(19)14(21)15(11)22-18(20)23-16/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 467.73 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 169126380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).