4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C29H33N3O2 — CID 58765356

IUPAC4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1C(c1ccc(OCCC34CC5CC(CC(C5)C3)C4)cc1)Nc1ccccc1N2
InChIInChI=1S/C29H33N3O2/c33-28-26-25(17-30-28)31-23-3-1-2-4-24(23)32-27(26)21-5-7-22(8-6-21)34-10-9-29-14-18-11-19(15-29)13-20(12-18)16-29/h1-8,18-20,27,31-32H,9-17H2,(H,30,33)
InChIKeyDOJSZZDFQIFBED-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.63
Rot. Bonds5

About 4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 58765356) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID58765356
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1C(c1ccc(OCCC34CC5CC(CC(C5)C3)C4)cc1)Nc1ccccc1N2
InChIInChI=1S/C29H33N3O2/c33-28-26-25(17-30-28)31-23-3-1-2-4-24(23)32-27(26)21-5-7-22(8-6-21)34-10-9-29-14-18-11-19(15-29)13-20(12-18)16-29/h1-8,18-20,27,31-32H,9-17H2,(H,30,33)
InChIKeyDOJSZZDFQIFBED-UHFFFAOYSA-N
XLogP5.63
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.63
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-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765378
4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765347
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
1-[2-(4-methylphenoxy)ethyl]adamantane
CID 123385316
9-(4-ethoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062757
(6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088172
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
9-(3-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3662594
4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 71125858
9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063202

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of 4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 58765356) is 4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for 4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for 4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is O=C1NCC2=C1C(c1ccc(OCCC34CC5CC(CC(C5)C3)C4)cc1)Nc1ccccc1N2.
What is the InChIKey of 4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is DOJSZZDFQIFBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c33-28-26-25(17-30-28)31-23-3-1-2-4-24(23)32-27(26)21-5-7-22(8-6-21)34-10-9-29-14-18-11-19(15-29)13-20(12-18)16-29/h1-8,18-20,27,31-32H,9-17H2,(H,30,33).
What are the key properties of 4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 455.60 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 58765356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).