methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate

C28H26N5O3+ — CID 123777109

IUPACmethyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate
SMILESCOC(=O)Nc1[nH]c2cc(-c3ccc4c(c3)CN(c3ccnc5ccccc35)CCO4)ccc2[n+]1C
InChIInChI=1S/C28H25N5O3/c1-32-25-9-7-19(16-23(25)30-27(32)31-28(34)35-2)18-8-10-26-20(15-18)17-33(13-14-36-26)24-11-12-29-22-6-4-3-5-21(22)24/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,31,34)/p+1
InChIKeyQYDSGGQOQHRXRZ-UHFFFAOYSA-O
MW480.55 g/mol
LogP4.78
Rot. Bonds3

About methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate

methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate (PubChem CID 123777109) has the molecular formula C28H26N5O3+ and a molecular weight of 480.55 g/mol. Its IUPAC name is methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate
PubChem CID123777109
Molecular FormulaC28H26N5O3+
Molecular Weight480.55 g/mol
Exact Mass480.20
IUPAC Namemethyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate
SMILESCOC(=O)Nc1[nH]c2cc(-c3ccc4c(c3)CN(c3ccnc5ccccc35)CCO4)ccc2[n+]1C
InChIInChI=1S/C28H25N5O3/c1-32-25-9-7-19(16-23(25)30-27(32)31-28(34)35-2)18-8-10-26-20(15-18)17-33(13-14-36-26)24-11-12-29-22-6-4-3-5-21(22)24/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,31,34)/p+1
InChIKeyQYDSGGQOQHRXRZ-UHFFFAOYSA-O
XLogP4.78
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate?
The IUPAC name of methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate (CID 123777109) is methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate?
The canonical SMILES for methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate is COC(=O)Nc1[nH]c2cc(-c3ccc4c(c3)CN(c3ccnc5ccccc35)CCO4)ccc2[n+]1C.
What is the InChIKey of methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate?
The InChIKey is QYDSGGQOQHRXRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N5O3/c1-32-25-9-7-19(16-23(25)30-27(32)31-28(34)35-2)18-8-10-26-20(15-18)17-33(13-14-36-26)24-11-12-29-22-6-4-3-5-21(22)24/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,31,34)/p+1.
What are the key properties of methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate?
methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate has a molecular weight of 480.55 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-methyl-6-(4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-benzimidazol-3-ium-2-yl]carbamate is sourced from PubChem (CID 123777109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).