2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide

C29H33FN4O3 — CID 76518553

IUPAC2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
SMILESCC1CN(C(C)C)C(=O)c2cccc(C(=O)Nc3ccncc3)c2OC1CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C29H33FN4O3/c1-19(2)34-16-20(3)26(18-33(4)17-21-8-10-22(30)11-9-21)37-27-24(6-5-7-25(27)29(34)36)28(35)32-23-12-14-31-15-13-23/h5-15,19-20,26H,16-18H2,1-4H3,(H,31,32,35)
InChIKeyWFCHDEWCMNXYBS-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.85
Rot. Bonds7

About 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide

2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide (PubChem CID 76518553) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
PubChem CID76518553
Molecular FormulaC29H33FN4O3
Molecular Weight504.61 g/mol
Exact Mass504.25
IUPAC Name2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
SMILESCC1CN(C(C)C)C(=O)c2cccc(C(=O)Nc3ccncc3)c2OC1CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C29H33FN4O3/c1-19(2)34-16-20(3)26(18-33(4)17-21-8-10-22(30)11-9-21)37-27-24(6-5-7-25(27)29(34)36)28(35)32-23-12-14-31-15-13-23/h5-15,19-20,26H,16-18H2,1-4H3,(H,31,32,35)
InChIKeyWFCHDEWCMNXYBS-UHFFFAOYSA-N
XLogP4.85
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide with MolForge

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Related Compounds

(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide
CID 70678289
tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
CID 57345714
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
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
(2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
CID 90063080
N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)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-fluorophenyl)acetamide
CID 118885183
2-(4-fluorophenyl)-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(N-methylanilino)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874846
1-(4-fluorophenyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44500803
N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 76518551
1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 76518549
2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874802
2-(4-fluorophenyl)-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(2-methylphenoxy)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874756

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide (CID 76518553) is 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide is CC1CN(C(C)C)C(=O)c2cccc(C(=O)Nc3ccncc3)c2OC1CN(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide?
The InChIKey is WFCHDEWCMNXYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-19(2)34-16-20(3)26(18-33(4)17-21-8-10-22(30)11-9-21)37-27-24(6-5-7-25(27)29(34)36)28(35)32-23-12-14-31-15-13-23/h5-15,19-20,26H,16-18H2,1-4H3,(H,31,32,35).
What are the key properties of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide?
2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide is sourced from PubChem (CID 76518553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).