4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide

C29H33F2N7O3 — CID 10303289

IUPAC4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCCCN1CCNc2c(-c3ncco3)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ncn[nH]3)cc21
InChIInChI=1S/C29H33F2N7O3/c1-2-3-8-38-9-6-32-27-22(29-33-7-10-41-29)14-19(15-24(27)38)28(40)36-23(13-18-11-20(30)16-21(31)12-18)25(39)4-5-26-34-17-35-37-26/h7,10-12,14-17,23,25,32,39H,2-6,8-9,13H2,1H3,(H,36,40)(H,34,35,37)
InChIKeyUAPGLYMPODYHHV-UHFFFAOYSA-N
MW565.63 g/mol
LogP4.10
Rot. Bonds12

About 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide

4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 10303289) has the molecular formula C29H33F2N7O3 and a molecular weight of 565.63 g/mol. Its IUPAC name is 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID10303289
Molecular FormulaC29H33F2N7O3
Molecular Weight565.63 g/mol
Exact Mass565.26
IUPAC Name4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide
SMILESCCCCN1CCNc2c(-c3ncco3)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ncn[nH]3)cc21
InChIInChI=1S/C29H33F2N7O3/c1-2-3-8-38-9-6-32-27-22(29-33-7-10-41-29)14-19(15-24(27)38)28(40)36-23(13-18-11-20(30)16-21(31)12-18)25(39)4-5-26-34-17-35-37-26/h7,10-12,14-17,23,25,32,39H,2-6,8-9,13H2,1H3,(H,36,40)(H,34,35,37)
InChIKeyUAPGLYMPODYHHV-UHFFFAOYSA-N
XLogP4.10
TPSA132.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide with MolForge

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Related Compounds

N-butyl-8-(1,3-oxazol-2-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 91023722
N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(5-oxopyrrolidin-2-yl)pentan-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide
CID 10144580
N-[(Z)-6-amino-1-(3,5-difluorophenyl)-3-hydroxy-8-iminooct-6-en-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide
CID 142225194
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
CID 68610386
8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
CID 58966671
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 72651283
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide;hydrochloride
CID 57487606
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide;hydrochloride
CID 21086714
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284
N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[butyl(methyl)amino]-6-cyanopyridine-4-carboxamide
CID 163582497
3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 142673121

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide (CID 10303289) is 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide is CCCCN1CCNc2c(-c3ncco3)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ncn[nH]3)cc21.
What is the InChIKey of 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is UAPGLYMPODYHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O3/c1-2-3-8-38-9-6-32-27-22(29-33-7-10-41-29)14-19(15-24(27)38)28(40)36-23(13-18-11-20(30)16-21(31)12-18)25(39)4-5-26-34-17-35-37-26/h7,10-12,14-17,23,25,32,39H,2-6,8-9,13H2,1H3,(H,36,40)(H,34,35,37).
What are the key properties of 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide?
4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 4.10, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-1,2,4-triazol-5-yl)pentan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 10303289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).