2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C30H25N5O3 — CID 135971417

IUPAC2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCc3cccnc3)cc1CC2
InChIInChI=1S/C30H25N5O3/c31-29(36)27-28(21-8-10-24(11-9-21)38-23-6-2-1-3-7-23)34-35-16-14-22-17-25(12-13-26(22)33-30(27)35)37-19-20-5-4-15-32-18-20/h1-13,15,17-18,33H,14,16,19H2,(H2,31,36)
InChIKeyPVFYLKMMVZQCGK-UHFFFAOYSA-N
MW503.56 g/mol
LogP5.72
Rot. Bonds7

About 2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 135971417) has the molecular formula C30H25N5O3 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID135971417
Molecular FormulaC30H25N5O3
Molecular Weight503.56 g/mol
Exact Mass503.20
IUPAC Name2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCc3cccnc3)cc1CC2
InChIInChI=1S/C30H25N5O3/c31-29(36)27-28(21-8-10-24(11-9-21)38-23-6-2-1-3-7-23)34-35-16-14-22-17-25(12-13-26(22)33-30(27)35)37-19-20-5-4-15-32-18-20/h1-13,15,17-18,33H,14,16,19H2,(H2,31,36)
InChIKeyPVFYLKMMVZQCGK-UHFFFAOYSA-N
XLogP5.72
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 135971417) is 2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1ccc(OCc3cccnc3)cc1CC2.
What is the InChIKey of 2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is PVFYLKMMVZQCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3/c31-29(36)27-28(21-8-10-24(11-9-21)38-23-6-2-1-3-7-23)34-35-16-14-22-17-25(12-13-26(22)33-30(27)35)37-19-20-5-4-15-32-18-20/h1-13,15,17-18,33H,14,16,19H2,(H2,31,36).
What are the key properties of 2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-8-(pyridin-3-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 135971417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).