benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate

C18H19N3O4 — CID 70018638

IUPACbenzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCN1C(=O)C(NC(=O)OCc2ccccc2)NC(=O)C2=C1CCC=C2
InChIInChI=1S/C18H19N3O4/c1-21-14-10-6-5-9-13(14)16(22)19-15(17(21)23)20-18(24)25-11-12-7-3-2-4-8-12/h2-5,7-9,15H,6,10-11H2,1H3,(H,19,22)(H,20,24)
InChIKeyKIVPHXKGEYLOEI-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.43
Rot. Bonds3

About benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate

benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate (PubChem CID 70018638) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate
PubChem CID70018638
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namebenzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCN1C(=O)C(NC(=O)OCc2ccccc2)NC(=O)C2=C1CCC=C2
InChIInChI=1S/C18H19N3O4/c1-21-14-10-6-5-9-13(14)16(22)19-15(17(21)23)20-18(24)25-11-12-7-3-2-4-8-12/h2-5,7-9,15H,6,10-11H2,1H3,(H,19,22)(H,20,24)
InChIKeyKIVPHXKGEYLOEI-UHFFFAOYSA-N
XLogP1.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
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benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamate;hydrochloride
CID 153383254
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
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benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 59739774
ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate
CID 10496783
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate?
The IUPAC name of benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate (CID 70018638) is benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate.
What is the SMILES notation for benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate?
The canonical SMILES for benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate is CN1C(=O)C(NC(=O)OCc2ccccc2)NC(=O)C2=C1CCC=C2.
What is the InChIKey of benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate?
The InChIKey is KIVPHXKGEYLOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-21-14-10-6-5-9-13(14)16(22)19-15(17(21)23)20-18(24)25-11-12-7-3-2-4-8-12/h2-5,7-9,15H,6,10-11H2,1H3,(H,19,22)(H,20,24).
What are the key properties of benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate?
benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate has a molecular weight of 341.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-methyl-2,5-dioxo-3,4,8,9-tetrahydro-1,4-benzodiazepin-3-yl)carbamate is sourced from PubChem (CID 70018638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).