tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

C14H16ClN3O3 — CID 135475626

IUPACtert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1N=C(Cl)c2ccccc2NC1=O
InChIInChI=1S/C14H16ClN3O3/c1-14(2,3)21-13(20)18-11-12(19)16-9-7-5-4-6-8(9)10(15)17-11/h4-7,11H,1-3H3,(H,16,19)(H,18,20)
InChIKeyGKTNMHGJUOYCJN-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (PubChem CID 135475626) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
PubChem CID135475626
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Nametert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1N=C(Cl)c2ccccc2NC1=O
InChIInChI=1S/C14H16ClN3O3/c1-14(2,3)21-13(20)18-11-12(19)16-9-7-5-4-6-8(9)10(15)17-11/h4-7,11H,1-3H3,(H,16,19)(H,18,20)
InChIKeyGKTNMHGJUOYCJN-UHFFFAOYSA-N
XLogP2.47
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (CID 135475626) is tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is CC(C)(C)OC(=O)NC1N=C(Cl)c2ccccc2NC1=O.
What is the InChIKey of tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The InChIKey is GKTNMHGJUOYCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-14(2,3)21-13(20)18-11-12(19)16-9-7-5-4-6-8(9)10(15)17-11/h4-7,11H,1-3H3,(H,16,19)(H,18,20).
What are the key properties of tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate has a molecular weight of 309.75 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is sourced from PubChem (CID 135475626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).