benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

C24H19N3O5 — CID 70010374

IUPACbenzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESO=C(NC1N=Cc2ccc(-c3ccc4c(c3)OCO4)cc2NC1=O)OCc1ccccc1
InChIInChI=1S/C24H19N3O5/c28-23-22(27-24(29)30-13-15-4-2-1-3-5-15)25-12-18-7-6-16(10-19(18)26-23)17-8-9-20-21(11-17)32-14-31-20/h1-12,22H,13-14H2,(H,26,28)(H,27,29)
InChIKeyABQSHOUQUKWWSY-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.71
Rot. Bonds4

About benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 70010374) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
PubChem CID70010374
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Namebenzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESO=C(NC1N=Cc2ccc(-c3ccc4c(c3)OCO4)cc2NC1=O)OCc1ccccc1
InChIInChI=1S/C24H19N3O5/c28-23-22(27-24(29)30-13-15-4-2-1-3-5-15)25-12-18-7-6-16(10-19(18)26-23)17-8-9-20-21(11-17)32-14-31-20/h1-12,22H,13-14H2,(H,26,28)(H,27,29)
InChIKeyABQSHOUQUKWWSY-UHFFFAOYSA-N
XLogP3.71
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate with MolForge

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Related Compounds

benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082288
benzyl N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]cyclohexyl]carbamate
CID 11627625
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082261
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381
benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576798
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862

Frequently Asked Questions

What is the IUPAC name of benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (CID 70010374) is benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is O=C(NC1N=Cc2ccc(-c3ccc4c(c3)OCO4)cc2NC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is ABQSHOUQUKWWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c28-23-22(27-24(29)30-13-15-4-2-1-3-5-15)25-12-18-7-6-16(10-19(18)26-23)17-8-9-20-21(11-17)32-14-31-20/h1-12,22H,13-14H2,(H,26,28)(H,27,29).
What are the key properties of benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 429.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[8-(1,3-benzodioxol-5-yl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 70010374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).