N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide

C22H26F2N4O2 — CID 172566384

IUPACN-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
SMILESO=C(NC1CCC(N2CCC(F)(F)C2)CC1)c1ccc2c(c1)-c1cncn1CCO2
InChIInChI=1S/C22H26F2N4O2/c23-22(24)7-8-27(13-22)17-4-2-16(3-5-17)26-21(29)15-1-6-20-18(11-15)19-12-25-14-28(19)9-10-30-20/h1,6,11-12,14,16-17H,2-5,7-10,13H2,(H,26,29)
InChIKeyXLPBSOQQDIURRU-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.32
Rot. Bonds3

About N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide

N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 172566384) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

Compound NameN-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
PubChem CID172566384
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC NameN-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
SMILESO=C(NC1CCC(N2CCC(F)(F)C2)CC1)c1ccc2c(c1)-c1cncn1CCO2
InChIInChI=1S/C22H26F2N4O2/c23-22(24)7-8-27(13-22)17-4-2-16(3-5-17)26-21(29)15-1-6-20-18(11-15)19-12-25-14-28(19)9-10-30-20/h1,6,11-12,14,16-17H,2-5,7-10,13H2,(H,26,29)
InChIKeyXLPBSOQQDIURRU-UHFFFAOYSA-N
XLogP3.32
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylsulfonylcyclohexyl)-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
CID 172566337
N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
CID 172566335
N-(2,3-dihydro-1-benzofuran-6-yl)-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
CID 172566263
N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
CID 172566310
tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172566428
N-cyclohexyl-8-methyl-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide;2-methoxyethanol
CID 172566509
N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94796962
N-cyclopropyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 71942700
N-[(3R)-oxan-3-yl]-4,5-dihydroimidazo[5,1-d][1,5]benzoxazepine-9-carboxamide
CID 172566363
N-(4-chlorocyclohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114296800
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(oxan-4-yl)benzamide
CID 58199268

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
The IUPAC name of N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide (CID 172566384) is N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide.
What is the SMILES notation for N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
The canonical SMILES for N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide is O=C(NC1CCC(N2CCC(F)(F)C2)CC1)c1ccc2c(c1)-c1cncn1CCO2.
What is the InChIKey of N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
The InChIKey is XLPBSOQQDIURRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c23-22(24)7-8-27(13-22)17-4-2-16(3-5-17)26-21(29)15-1-6-20-18(11-15)19-12-25-14-28(19)9-10-30-20/h1,6,11-12,14,16-17H,2-5,7-10,13H2,(H,26,29).
What are the key properties of N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 416.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 172566384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).