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

C23H22N4O3 — CID 11079921

IUPACtert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1N=C(c2cccc3ncccc23)c2ccccc2NC1=O
InChIInChI=1S/C23H22N4O3/c1-23(2,3)30-22(29)27-20-21(28)25-18-11-5-4-8-16(18)19(26-20)15-9-6-12-17-14(15)10-7-13-24-17/h4-13,20H,1-3H3,(H,25,28)(H,27,29)
InChIKeyLHCKQQMKMAGIDJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.88
Rot. Bonds2

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

tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (PubChem CID 11079921) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
PubChem CID11079921
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Nametert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1N=C(c2cccc3ncccc23)c2ccccc2NC1=O
InChIInChI=1S/C23H22N4O3/c1-23(2,3)30-22(29)27-20-21(28)25-18-11-5-4-8-16(18)19(26-20)15-9-6-12-17-14(15)10-7-13-24-17/h4-13,20H,1-3H3,(H,25,28)(H,27,29)
InChIKeyLHCKQQMKMAGIDJ-UHFFFAOYSA-N
XLogP3.88
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (CID 11079921) is tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is CC(C)(C)OC(=O)NC1N=C(c2cccc3ncccc23)c2ccccc2NC1=O.
What is the InChIKey of tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The InChIKey is LHCKQQMKMAGIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-23(2,3)30-22(29)27-20-21(28)25-18-11-5-4-8-16(18)19(26-20)15-9-6-12-17-14(15)10-7-13-24-17/h4-13,20H,1-3H3,(H,25,28)(H,27,29).
What are the key properties of tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate has a molecular weight of 402.45 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxo-5-quinolin-5-yl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is sourced from PubChem (CID 11079921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).