N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide

C27H27FN4O3 — CID 121379703

IUPACN-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(=O)Nc4ccccc4F)cc32)CC1
InChIInChI=1S/C27H27FN4O3/c1-35-20-11-8-17(9-12-20)27(34)32-16-19-5-4-14-29-25(19)30-23-13-10-18(15-24(23)32)26(33)31-22-7-3-2-6-21(22)28/h2-7,10,13-15,17,20H,8-9,11-12,16H2,1H3,(H,29,30)(H,31,33)
InChIKeyUSNHPWJJHUUZIU-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.27
Rot. Bonds4

About N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide

N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide (PubChem CID 121379703) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide
PubChem CID121379703
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC NameN-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(=O)Nc4ccccc4F)cc32)CC1
InChIInChI=1S/C27H27FN4O3/c1-35-20-11-8-17(9-12-20)27(34)32-16-19-5-4-14-29-25(19)30-23-13-10-18(15-24(23)32)26(33)31-22-7-3-2-6-21(22)28/h2-7,10,13-15,17,20H,8-9,11-12,16H2,1H3,(H,29,30)(H,31,33)
InChIKeyUSNHPWJJHUUZIU-UHFFFAOYSA-N
XLogP5.27
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide (CID 121379703) is N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C(=O)Nc4ccccc4F)cc32)CC1.
What is the InChIKey of N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide?
The InChIKey is USNHPWJJHUUZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-35-20-11-8-17(9-12-20)27(34)32-16-19-5-4-14-29-25(19)30-23-13-10-18(15-24(23)32)26(33)31-22-7-3-2-6-21(22)28/h2-7,10,13-15,17,20H,8-9,11-12,16H2,1H3,(H,29,30)(H,31,33).
What are the key properties of N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide?
N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-8-carboxamide is sourced from PubChem (CID 121379703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).