tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate

C23H26N4O3 — CID 11640078

IUPACtert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)26-19-12-15-8-4-5-9-16(15)13-27(21(19)28)14-20-24-17-10-6-7-11-18(17)25-20/h4-11,19H,12-14H2,1-3H3,(H,24,25)(H,26,29)/t19-/m0/s1
InChIKeyTXCDVNYKNMDMBH-IBGZPJMESA-N
MW406.49 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate

tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate (PubChem CID 11640078) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate
PubChem CID11640078
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nametert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)26-19-12-15-8-4-5-9-16(15)13-27(21(19)28)14-20-24-17-10-6-7-11-18(17)25-20/h4-11,19H,12-14H2,1-3H3,(H,24,25)(H,26,29)/t19-/m0/s1
InChIKeyTXCDVNYKNMDMBH-IBGZPJMESA-N
XLogP3.54
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 58720123
tert-butyl N-[(3S)-2-oxo-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]carbamate
CID 57300232
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933
tert-butyl N-[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 67747066

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate (CID 11640078) is tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O.
What is the InChIKey of tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate?
The InChIKey is TXCDVNYKNMDMBH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)26-19-12-15-8-4-5-9-16(15)13-27(21(19)28)14-20-24-17-10-6-7-11-18(17)25-20/h4-11,19H,12-14H2,1-3H3,(H,24,25)(H,26,29)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate?
tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate has a molecular weight of 406.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate is sourced from PubChem (CID 11640078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).