N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C21H30N4O2 — CID 166217928

IUPACN-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCC(C)N1C2CCC1CN(C(=O)Nc1ccc3c(c1)CCCC(=O)N3)CC2
InChIInChI=1S/C21H30N4O2/c1-14(2)25-17-7-8-18(25)13-24(11-10-17)21(27)22-16-6-9-19-15(12-16)4-3-5-20(26)23-19/h6,9,12,14,17-18H,3-5,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyBHCCHHAZEWWVMB-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.44
Rot. Bonds2

About N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 166217928) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound NameN-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID166217928
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCC(C)N1C2CCC1CN(C(=O)Nc1ccc3c(c1)CCCC(=O)N3)CC2
InChIInChI=1S/C21H30N4O2/c1-14(2)25-17-7-8-18(25)13-24(11-10-17)21(27)22-16-6-9-19-15(12-16)4-3-5-20(26)23-19/h6,9,12,14,17-18H,3-5,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyBHCCHHAZEWWVMB-UHFFFAOYSA-N
XLogP3.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-oxopiperazin-1-yl)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)piperidine-1-carboxamide
CID 128751106
(9aR)-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 97079605
3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079385
(4S)-3,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 124851582
7-[[(3S)-1-cyclopropyl-2-oxopyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 99775329
5-oxo-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1-propan-2-ylpyrrolidine-3-carboxamide
CID 86929823
(1S,6S)-9-propan-2-yl-N-[(7R)-4,5,6,7-tetrahydro-1H-indazol-7-yl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124868905
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 111431168
(2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide
CID 125129942
2-bromo-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)propanamide
CID 107903528
7-amino-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)heptanamide
CID 119775274
2-oxo-N-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784440

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 166217928) is N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CC(C)N1C2CCC1CN(C(=O)Nc1ccc3c(c1)CCCC(=O)N3)CC2.
What is the InChIKey of N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is BHCCHHAZEWWVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-14(2)25-17-7-8-18(25)13-24(11-10-17)21(27)22-16-6-9-19-15(12-16)4-3-5-20(26)23-19/h6,9,12,14,17-18H,3-5,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 166217928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).