methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate

C29H26Cl2N4O4 — CID 155539325

IUPACmethyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)N3CCC(c4cccc(Cl)c4)OC3=O)[nH]c2Cl)cc1
InChIInChI=1S/C29H26Cl2N4O4/c1-38-28(36)32-22-12-10-19(11-13-22)25-26(31)34-27(33-25)23(16-18-6-3-2-4-7-18)35-15-14-24(39-29(35)37)20-8-5-9-21(30)17-20/h2-13,17,23-24H,14-16H2,1H3,(H,32,36)(H,33,34)/t23-,24?/m0/s1
InChIKeyKIUZVDHAKFGNAC-UXMRNZNESA-N
MW565.46 g/mol
LogP7.43
Rot. Bonds7

About methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 155539325) has the molecular formula C29H26Cl2N4O4 and a molecular weight of 565.46 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
PubChem CID155539325
Molecular FormulaC29H26Cl2N4O4
Molecular Weight565.46 g/mol
Exact Mass564.13
IUPAC Namemethyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)N3CCC(c4cccc(Cl)c4)OC3=O)[nH]c2Cl)cc1
InChIInChI=1S/C29H26Cl2N4O4/c1-38-28(36)32-22-12-10-19(11-13-22)25-26(31)34-27(33-25)23(16-18-6-3-2-4-7-18)35-15-14-24(39-29(35)37)20-8-5-9-21(30)17-20/h2-13,17,23-24H,14-16H2,1H3,(H,32,36)(H,33,34)/t23-,24?/m0/s1
InChIKeyKIUZVDHAKFGNAC-UXMRNZNESA-N
XLogP7.43
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.46
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate (CID 155539325) is methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)N3CCC(c4cccc(Cl)c4)OC3=O)[nH]c2Cl)cc1.
What is the InChIKey of methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?
The InChIKey is KIUZVDHAKFGNAC-UXMRNZNESA-N. The full InChI is InChI=1S/C29H26Cl2N4O4/c1-38-28(36)32-22-12-10-19(11-13-22)25-26(31)34-27(33-25)23(16-18-6-3-2-4-7-18)35-15-14-24(39-29(35)37)20-8-5-9-21(30)17-20/h2-13,17,23-24H,14-16H2,1H3,(H,32,36)(H,33,34)/t23-,24?/m0/s1.
What are the key properties of methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?
methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 565.46 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-chloro-2-[(1S)-1-[6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 155539325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).