N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

C21H23N3O3 — CID 143460228

IUPACN-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCOC(CNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1N2)C1CC1C
InChIInChI=1S/C21H23N3O3/c1-12-9-15(12)19(27-2)11-22-20(25)13-7-8-17-18(10-13)24-21(26)14-5-3-4-6-16(14)23-17/h3-8,10,12,15,19,23H,9,11H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyUWOIXMDFSIWHDG-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.40
Rot. Bonds5

About N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 143460228) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID143460228
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCOC(CNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1N2)C1CC1C
InChIInChI=1S/C21H23N3O3/c1-12-9-15(12)19(27-2)11-22-20(25)13-7-8-17-18(10-13)24-21(26)14-5-3-4-6-16(14)23-17/h3-8,10,12,15,19,23H,9,11H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyUWOIXMDFSIWHDG-UHFFFAOYSA-N
XLogP3.40
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide with MolForge

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3616347
N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3583370
N-(4-ethoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 91813173
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 126479012
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 122176317
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
CID 142815954
3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
CID 163281888
9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 56953479
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
CID 118373611
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (CID 143460228) is N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is COC(CNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1N2)C1CC1C.
What is the InChIKey of N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is UWOIXMDFSIWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-12-9-15(12)19(27-2)11-22-20(25)13-7-8-17-18(10-13)24-21(26)14-5-3-4-6-16(14)23-17/h3-8,10,12,15,19,23H,9,11H2,1-2H3,(H,22,25)(H,24,26).
What are the key properties of N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 143460228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).