3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide

C36H31FN8O2 — CID 139310135

IUPAC3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(=O)c2ccc4ccccc4c2)Cc2c(C4CC4)ncn2-3)n1
InChIInChI=1S/C36H31FN8O2/c1-21(2)44-20-39-42-34(44)29-8-5-9-32(40-29)41-35(46)27-16-30-26(15-28(27)37)17-43(18-31-33(23-11-12-23)38-19-45(30)31)36(47)25-13-10-22-6-3-4-7-24(22)14-25/h3-10,13-16,19-21,23H,11-12,17-18H2,1-2H3,(H,40,41,46)
InChIKeyJTMOTHLYLMFHFH-UHFFFAOYSA-N
MW626.70 g/mol
LogP6.68
Rot. Bonds6

About 3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide

3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (PubChem CID 139310135) has the molecular formula C36H31FN8O2 and a molecular weight of 626.70 g/mol. Its IUPAC name is 3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
PubChem CID139310135
Molecular FormulaC36H31FN8O2
Molecular Weight626.70 g/mol
Exact Mass626.26
IUPAC Name3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(=O)c2ccc4ccccc4c2)Cc2c(C4CC4)ncn2-3)n1
InChIInChI=1S/C36H31FN8O2/c1-21(2)44-20-39-42-34(44)29-8-5-9-32(40-29)41-35(46)27-16-30-26(15-28(27)37)17-43(18-31-33(23-11-12-23)38-19-45(30)31)36(47)25-13-10-22-6-3-4-7-24(22)14-25/h3-10,13-16,19-21,23H,11-12,17-18H2,1-2H3,(H,40,41,46)
InChIKeyJTMOTHLYLMFHFH-UHFFFAOYSA-N
XLogP6.68
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (CID 139310135) is 3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CN(C(=O)c2ccc4ccccc4c2)Cc2c(C4CC4)ncn2-3)n1.
What is the InChIKey of 3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The InChIKey is JTMOTHLYLMFHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN8O2/c1-21(2)44-20-39-42-34(44)29-8-5-9-32(40-29)41-35(46)27-16-30-26(15-28(27)37)17-43(18-31-33(23-11-12-23)38-19-45(30)31)36(47)25-13-10-22-6-3-4-7-24(22)14-25/h3-10,13-16,19-21,23H,11-12,17-18H2,1-2H3,(H,40,41,46).
What are the key properties of 3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide has a molecular weight of 626.70 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-fluoro-5-(naphthalene-2-carbonyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 139310135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).