N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

C30H33F3N4O4 — CID 123535112

IUPACN-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
SMILESCC1CN(C(C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2OC1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H33F3N4O4/c1-19-15-37(20(2)18-38)29(40)24-5-4-6-25(35-28(39)22-11-13-34-14-12-22)27(24)41-26(19)17-36(3)16-21-7-9-23(10-8-21)30(31,32)33/h4-14,19-20,26,38H,15-18H2,1-3H3,(H,35,39)
InChIKeyKEFKPOALKIRQIF-UHFFFAOYSA-N
MW570.61 g/mol
LogP4.70
Rot. Bonds8

About N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide (PubChem CID 123535112) has the molecular formula C30H33F3N4O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
PubChem CID123535112
Molecular FormulaC30H33F3N4O4
Molecular Weight570.61 g/mol
Exact Mass570.25
IUPAC NameN-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
SMILESCC1CN(C(C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2OC1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H33F3N4O4/c1-19-15-37(20(2)18-38)29(40)24-5-4-6-25(35-28(39)22-11-13-34-14-12-22)27(24)41-26(19)17-36(3)16-21-7-9-23(10-8-21)30(31,32)33/h4-14,19-20,26,38H,15-18H2,1-3H3,(H,35,39)
InChIKeyKEFKPOALKIRQIF-UHFFFAOYSA-N
XLogP4.70
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 123360173
N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 134829944
N-[(2S,3R)-2-[[(4-anilinophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885147
N-[(2S,3R)-2-[[[4-(3,5-dimethylphenyl)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885265
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-[(3,4,5-trifluorophenyl)methyl]phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885291
N-[(2S,3R)-2-[[[4-(2,4-dimethylphenyl)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885140
2-hydroxy-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885235
N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507963
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885331
N-[(2S,3R)-2-[[[4-(N-butylanilino)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885218
N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 44506329
N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide
CID 44616519

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
The IUPAC name of N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide (CID 123535112) is N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide is CC1CN(C(C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2OC1CN(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
The InChIKey is KEFKPOALKIRQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O4/c1-19-15-37(20(2)18-38)29(40)24-5-4-6-25(35-28(39)22-11-13-34-14-12-22)27(24)41-26(19)17-36(3)16-21-7-9-23(10-8-21)30(31,32)33/h4-14,19-20,26,38H,15-18H2,1-3H3,(H,35,39).
What are the key properties of N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide has a molecular weight of 570.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide is sourced from PubChem (CID 123535112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).