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

C27H29FN8O2 — CID 174299648

IUPAC8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2ncn(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)c1F
InChIInChI=1S/C27H29FN8O2/c1-14-17(25(38)32-26-30-13-35(5)34-26)7-8-18(21(14)28)22-20(23(29)37)24-31-19-9-6-16(27(2,3)4)12-15(19)10-11-36(24)33-22/h6-9,12-13,31H,10-11H2,1-5H3,(H2,29,37)(H,32,34,38)
InChIKeyBAUUJRGDGMLOBS-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.07
Rot. Bonds4

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

8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 174299648) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID174299648
Molecular FormulaC27H29FN8O2
Molecular Weight516.58 g/mol
Exact Mass516.24
IUPAC Name8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2ncn(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)c1F
InChIInChI=1S/C27H29FN8O2/c1-14-17(25(38)32-26-30-13-35(5)34-26)7-8-18(21(14)28)22-20(23(29)37)24-31-19-9-6-16(27(2,3)4)12-15(19)10-11-36(24)33-22/h6-9,12-13,31H,10-11H2,1-5H3,(H2,29,37)(H,32,34,38)
InChIKeyBAUUJRGDGMLOBS-UHFFFAOYSA-N
XLogP4.07
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 174299648) is 8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1c(C(=O)Nc2ncn(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)c1F.
What is the InChIKey of 8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is BAUUJRGDGMLOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-14-17(25(38)32-26-30-13-35(5)34-26)7-8-18(21(14)28)22-20(23(29)37)24-31-19-9-6-16(27(2,3)4)12-15(19)10-11-36(24)33-22/h6-9,12-13,31H,10-11H2,1-5H3,(H2,29,37)(H,32,34,38).
What are the key properties of 8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 174299648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).