tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate

C21H31N3O3 — CID 21201734

IUPACtert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate
SMILESCc1ccc2c(c1)NC(=O)C(NC(=O)OC(C)(C)C)CN2C1CCCCC1
InChIInChI=1S/C21H31N3O3/c1-14-10-11-18-16(12-14)22-19(25)17(23-20(26)27-21(2,3)4)13-24(18)15-8-6-5-7-9-15/h10-12,15,17H,5-9,13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyUFLBOJUFAQYODV-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate

tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate (PubChem CID 21201734) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate
PubChem CID21201734
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate
SMILESCc1ccc2c(c1)NC(=O)C(NC(=O)OC(C)(C)C)CN2C1CCCCC1
InChIInChI=1S/C21H31N3O3/c1-14-10-11-18-16(12-14)22-19(25)17(23-20(26)27-21(2,3)4)13-24(18)15-8-6-5-7-9-15/h10-12,15,17H,5-9,13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyUFLBOJUFAQYODV-UHFFFAOYSA-N
XLogP3.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate (CID 21201734) is tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate is Cc1ccc2c(c1)NC(=O)C(NC(=O)OC(C)(C)C)CN2C1CCCCC1.
What is the InChIKey of tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate?
The InChIKey is UFLBOJUFAQYODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14-10-11-18-16(12-14)22-19(25)17(23-20(26)27-21(2,3)4)13-24(18)15-8-6-5-7-9-15/h10-12,15,17H,5-9,13H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate?
tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate has a molecular weight of 373.50 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate is sourced from PubChem (CID 21201734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).