4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C16H14N4O — CID 58765347

IUPAC4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1C(c1ccccn1)Nc1ccccc1N2
InChIInChI=1S/C16H14N4O/c21-16-14-13(9-18-16)19-10-5-1-2-6-11(10)20-15(14)12-7-3-4-8-17-12/h1-8,15,19-20H,9H2,(H,18,21)
InChIKeyBZVTYLHSSKKRGN-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.04
Rot. Bonds1

About 4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 58765347) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID58765347
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1C(c1ccccn1)Nc1ccccc1N2
InChIInChI=1S/C16H14N4O/c21-16-14-13(9-18-16)19-10-5-1-2-6-11(10)20-15(14)12-7-3-4-8-17-12/h1-8,15,19-20H,9H2,(H,18,21)
InChIKeyBZVTYLHSSKKRGN-UHFFFAOYSA-N
XLogP2.04
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 741229
4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 2831718
4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 71125858
4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765378
4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765356
(6R)-3,9,9-trimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40513080
9-[4-(2-methylpropoxy)phenyl]-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061485
9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061718
4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 162127486
3-(2H-tetrazol-5-yl)-3,4-dihydro-1H-quinoxalin-2-one
CID 138404194
4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 162198798
2'-pyridin-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 3882374

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of 4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 58765347) is 4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for 4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for 4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is O=C1NCC2=C1C(c1ccccn1)Nc1ccccc1N2.
What is the InChIKey of 4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is BZVTYLHSSKKRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c21-16-14-13(9-18-16)19-10-5-1-2-6-11(10)20-15(14)12-7-3-4-8-17-12/h1-8,15,19-20H,9H2,(H,18,21).
What are the key properties of 4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 278.31 g/mol, XLogP of 2.04, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 58765347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).