N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

C33H34N4O5 — CID 56962234

IUPACN-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
SMILESC[C@@H](CO)N1CC[C@H](CNCc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
InChIInChI=1S/C33H34N4O5/c1-23(22-38)37-19-16-28(21-35-20-24-10-12-27(13-11-24)41-26-6-3-2-4-7-26)42-31-29(33(37)40)8-5-9-30(31)36-32(39)25-14-17-34-18-15-25/h2-15,17-18,23,28,35,38H,16,19-22H2,1H3,(H,36,39)/t23-,28+/m0/s1
InChIKeyFSNGLRCSYPJNBJ-NEKDWFFYSA-N
MW566.66 g/mol
LogP4.89
Rot. Bonds10

About N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide (PubChem CID 56962234) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
PubChem CID56962234
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC NameN-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
SMILESC[C@@H](CO)N1CC[C@H](CNCc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
InChIInChI=1S/C33H34N4O5/c1-23(22-38)37-19-16-28(21-35-20-24-10-12-27(13-11-24)41-26-6-3-2-4-7-26)42-31-29(33(37)40)8-5-9-30(31)36-32(39)25-14-17-34-18-15-25/h2-15,17-18,23,28,35,38H,16,19-22H2,1H3,(H,36,39)/t23-,28+/m0/s1
InChIKeyFSNGLRCSYPJNBJ-NEKDWFFYSA-N
XLogP4.89
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide (CID 56962234) is N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide is C[C@@H](CO)N1CC[C@H](CNCc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O.
What is the InChIKey of N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
The InChIKey is FSNGLRCSYPJNBJ-NEKDWFFYSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-23(22-38)37-19-16-28(21-35-20-24-10-12-27(13-11-24)41-26-6-3-2-4-7-26)42-31-29(33(37)40)8-5-9-30(31)36-32(39)25-14-17-34-18-15-25/h2-15,17-18,23,28,35,38H,16,19-22H2,1H3,(H,36,39)/t23-,28+/m0/s1.
What are the key properties of N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide?
N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-2-[[(4-phenoxyphenyl)methylamino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide is sourced from PubChem (CID 56962234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).