N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide

C23H29F3N4O3 — CID 172566335

IUPACN-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
SMILESCCC(O)(CNC1CCC(NC(=O)c2ccc3c(c2)-c2cncn2CCO3)CC1)C(F)(F)F
InChIInChI=1S/C23H29F3N4O3/c1-2-22(32,23(24,25)26)13-28-16-4-6-17(7-5-16)29-21(31)15-3-8-20-18(11-15)19-12-27-14-30(19)9-10-33-20/h3,8,11-12,14,16-17,28,32H,2,4-7,9-10,13H2,1H3,(H,29,31)
InChIKeyJUOAPWBVEHBGEX-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.28
Rot. Bonds6

About N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide

N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 172566335) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
PubChem CID172566335
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC NameN-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
SMILESCCC(O)(CNC1CCC(NC(=O)c2ccc3c(c2)-c2cncn2CCO3)CC1)C(F)(F)F
InChIInChI=1S/C23H29F3N4O3/c1-2-22(32,23(24,25)26)13-28-16-4-6-17(7-5-16)29-21(31)15-3-8-20-18(11-15)19-12-27-14-30(19)9-10-33-20/h3,8,11-12,14,16-17,28,32H,2,4-7,9-10,13H2,1H3,(H,29,31)
InChIKeyJUOAPWBVEHBGEX-UHFFFAOYSA-N
XLogP3.28
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylsulfonylcyclohexyl)-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
CID 172566337
N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
CID 172566384
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
N-cyclohexyl-8-methyl-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide;2-methoxyethanol
CID 172566509
tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172566428
N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 112816440
N-cyclopropyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 71942700
2-tert-butyl-N-[1-(diethylcarbamoyl)piperidin-4-yl]-1,3-dioxoisoindole-5-carboxamide
CID 108560333
N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94796962
N-cyclopropyl-3-ethyl-4-oxoquinazoline-6-carboxamide
CID 53015892
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
The IUPAC name of N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide (CID 172566335) is N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide.
What is the SMILES notation for N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
The canonical SMILES for N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide is CCC(O)(CNC1CCC(NC(=O)c2ccc3c(c2)-c2cncn2CCO3)CC1)C(F)(F)F.
What is the InChIKey of N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
The InChIKey is JUOAPWBVEHBGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c1-2-22(32,23(24,25)26)13-28-16-4-6-17(7-5-16)29-21(31)15-3-8-20-18(11-15)19-12-27-14-30(19)9-10-33-20/h3,8,11-12,14,16-17,28,32H,2,4-7,9-10,13H2,1H3,(H,29,31).
What are the key properties of N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-hydroxy-2-(trifluoromethyl)butyl]amino]cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 172566335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).