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

C30H30FN5O4 — CID 57344139

IUPACmethyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCCCC3c3ccc(F)cc3)CCO4)cc2[nH]1
InChIInChI=1S/C30H30FN5O4/c1-39-29(37)34-28-32-24-11-7-21(17-25(24)33-28)20-8-12-27-22(16-20)18-35(14-15-40-27)30(38)36-13-3-2-4-26(36)19-5-9-23(31)10-6-19/h5-12,16-17,26H,2-4,13-15,18H2,1H3,(H2,32,33,34,37)
InChIKeyFFUSWWPAVYYHMG-UHFFFAOYSA-N
MW543.60 g/mol
LogP6.09
Rot. Bonds3

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

methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 57344139) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID57344139
Molecular FormulaC30H30FN5O4
Molecular Weight543.60 g/mol
Exact Mass543.23
IUPAC Namemethyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCCCC3c3ccc(F)cc3)CCO4)cc2[nH]1
InChIInChI=1S/C30H30FN5O4/c1-39-29(37)34-28-32-24-11-7-21(17-25(24)33-28)20-8-12-27-22(16-20)18-35(14-15-40-27)30(38)36-13-3-2-4-26(36)19-5-9-23(31)10-6-19/h5-12,16-17,26H,2-4,13-15,18H2,1H3,(H2,32,33,34,37)
InChIKeyFFUSWWPAVYYHMG-UHFFFAOYSA-N
XLogP6.09
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate (CID 57344139) is methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCCCC3c3ccc(F)cc3)CCO4)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is FFUSWWPAVYYHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-39-29(37)34-28-32-24-11-7-21(17-25(24)33-28)20-8-12-27-22(16-20)18-35(14-15-40-27)30(38)36-13-3-2-4-26(36)19-5-9-23(31)10-6-19/h5-12,16-17,26H,2-4,13-15,18H2,1H3,(H2,32,33,34,37).
What are the key properties of methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 543.60 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 57344139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).