[5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol

C17H15BrClF2N5OS — CID 171756327

IUPAC[5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol
SMILESCSc1nc(N2Cc3ccnn3CCC2CO)c2c(F)c(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C17H15BrClF2N5OS/c1-28-17-23-15-10(13(20)12(19)11(18)14(15)21)16(24-17)25-6-8-2-4-22-26(8)5-3-9(25)7-27/h2,4,9,27H,3,5-7H2,1H3
InChIKeyNLTUPDDNXACSOW-UHFFFAOYSA-N
MW490.76 g/mol
LogP4.01
Rot. Bonds3

About [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol

[5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol (PubChem CID 171756327) has the molecular formula C17H15BrClF2N5OS and a molecular weight of 490.76 g/mol. Its IUPAC name is [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol.

Molecular Properties

Compound Name[5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol
PubChem CID171756327
Molecular FormulaC17H15BrClF2N5OS
Molecular Weight490.76 g/mol
Exact Mass488.98
IUPAC Name[5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol
SMILESCSc1nc(N2Cc3ccnn3CCC2CO)c2c(F)c(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C17H15BrClF2N5OS/c1-28-17-23-15-10(13(20)12(19)11(18)14(15)21)16(24-17)25-6-8-2-4-22-26(8)5-3-9(25)7-27/h2,4,9,27H,3,5-7H2,1H3
InChIKeyNLTUPDDNXACSOW-UHFFFAOYSA-N
XLogP4.01
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.76
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol with MolForge

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Related Compounds

CID 170771839
CID 170771839
CID 176724896
CID 176724896

Frequently Asked Questions

What is the IUPAC name of [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol?
The IUPAC name of [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol (CID 171756327) is [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol.
What is the SMILES notation for [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol?
The canonical SMILES for [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol is CSc1nc(N2Cc3ccnn3CCC2CO)c2c(F)c(Cl)c(Br)c(F)c2n1.
What is the InChIKey of [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol?
The InChIKey is NLTUPDDNXACSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF2N5OS/c1-28-17-23-15-10(13(20)12(19)11(18)14(15)21)16(24-17)25-6-8-2-4-22-26(8)5-3-9(25)7-27/h2,4,9,27H,3,5-7H2,1H3.
What are the key properties of [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol?
[5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol has a molecular weight of 490.76 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol is sourced from PubChem (CID 171756327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).