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

C29H24FN7O2 — CID 167151898

IUPAC2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1ccc2c(c1)CCn1nc(-c3ccc(C(=O)Nc4cnc5ccccc5n4)c(C)c3F)c(C(N)=O)c1N2
InChIInChI=1S/C29H24FN7O2/c1-15-7-10-20-17(13-15)11-12-37-28(34-20)24(27(31)38)26(36-37)19-9-8-18(16(2)25(19)30)29(39)35-23-14-32-21-5-3-4-6-22(21)33-23/h3-10,13-14,34H,11-12H2,1-2H3,(H2,31,38)(H,33,35,39)
InChIKeyRJRJICPAZFKDAF-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.90
Rot. Bonds4

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

2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151898) has the molecular formula C29H24FN7O2 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)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-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151898
Molecular FormulaC29H24FN7O2
Molecular Weight521.56 g/mol
Exact Mass521.20
IUPAC Name2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1ccc2c(c1)CCn1nc(-c3ccc(C(=O)Nc4cnc5ccccc5n4)c(C)c3F)c(C(N)=O)c1N2
InChIInChI=1S/C29H24FN7O2/c1-15-7-10-20-17(13-15)11-12-37-28(34-20)24(27(31)38)26(36-37)19-9-8-18(16(2)25(19)30)29(39)35-23-14-32-21-5-3-4-6-22(21)33-23/h3-10,13-14,34H,11-12H2,1-2H3,(H2,31,38)(H,33,35,39)
InChIKeyRJRJICPAZFKDAF-UHFFFAOYSA-N
XLogP4.90
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)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-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151898) is 2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)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-(quinoxalin-2-ylcarbamoyl)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-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1ccc2c(c1)CCn1nc(-c3ccc(C(=O)Nc4cnc5ccccc5n4)c(C)c3F)c(C(N)=O)c1N2.
What is the InChIKey of 2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is RJRJICPAZFKDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O2/c1-15-7-10-20-17(13-15)11-12-37-28(34-20)24(27(31)38)26(36-37)19-9-8-18(16(2)25(19)30)29(39)35-23-14-32-21-5-3-4-6-22(21)33-23/h3-10,13-14,34H,11-12H2,1-2H3,(H2,31,38)(H,33,35,39).
What are the key properties of 2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).