2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C27H22FN7O2 — CID 167151798

IUPAC2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1ccc2c(c1)CCn1nc(-c3ccc(-c4nc(-c5ccccn5)no4)c(C)c3F)c(C(N)=O)c1N2
InChIInChI=1S/C27H22FN7O2/c1-14-6-9-19-16(13-14)10-12-35-26(31-19)21(24(29)36)23(33-35)18-8-7-17(15(2)22(18)28)27-32-25(34-37-27)20-5-3-4-11-30-20/h3-9,11,13,31H,10,12H2,1-2H3,(H2,29,36)
InChIKeyCVRKBFHJCJRXRO-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.82
Rot. Bonds4

About 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151798) has the molecular formula C27H22FN7O2 and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151798
Molecular FormulaC27H22FN7O2
Molecular Weight495.52 g/mol
Exact Mass495.18
IUPAC Name2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1ccc2c(c1)CCn1nc(-c3ccc(-c4nc(-c5ccccn5)no4)c(C)c3F)c(C(N)=O)c1N2
InChIInChI=1S/C27H22FN7O2/c1-14-6-9-19-16(13-14)10-12-35-26(31-19)21(24(29)36)23(33-35)18-8-7-17(15(2)22(18)28)27-32-25(34-37-27)20-5-3-4-11-30-20/h3-9,11,13,31H,10,12H2,1-2H3,(H2,29,36)
InChIKeyCVRKBFHJCJRXRO-UHFFFAOYSA-N
XLogP4.82
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151798) is 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1ccc2c(c1)CCn1nc(-c3ccc(-c4nc(-c5ccccn5)no4)c(C)c3F)c(C(N)=O)c1N2.
What is the InChIKey of 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is CVRKBFHJCJRXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O2/c1-14-6-9-19-16(13-14)10-12-35-26(31-19)21(24(29)36)23(33-35)18-8-7-17(15(2)22(18)28)27-32-25(34-37-27)20-5-3-4-11-30-20/h3-9,11,13,31H,10,12H2,1-2H3,(H2,29,36).
What are the key properties of 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 495.52 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).