(4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one

C30H33ClN4O5 — CID 167321137

IUPAC(4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one
SMILES[2H]C([2H])([2H])OC1CCC(n2c([C@@H]3CCOC(=O)N3c3ccc(OC)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C30H33ClN4O5/c1-17-28(18(2)40-33-17)19-5-11-25-24(15-19)32-29(34(25)20-6-9-22(37-3)10-7-20)26-13-14-39-30(36)35(26)21-8-12-27(38-4)23(31)16-21/h5,8,11-12,15-16,20,22,26H,6-7,9-10,13-14H2,1-4H3/t20?,22?,26-/m0/s1/i3D3
InChIKeyDOPBFJYBSPIQDW-KPZVNQFWSA-N
MW568.09 g/mol
LogP7.19
Rot. Bonds7

About (4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one

(4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one (PubChem CID 167321137) has the molecular formula C30H33ClN4O5 and a molecular weight of 568.09 g/mol. Its IUPAC name is (4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one
PubChem CID167321137
Molecular FormulaC30H33ClN4O5
Molecular Weight568.09 g/mol
Exact Mass567.23
IUPAC Name(4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one
SMILES[2H]C([2H])([2H])OC1CCC(n2c([C@@H]3CCOC(=O)N3c3ccc(OC)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C30H33ClN4O5/c1-17-28(18(2)40-33-17)19-5-11-25-24(15-19)32-29(34(25)20-6-9-22(37-3)10-7-20)26-13-14-39-30(36)35(26)21-8-12-27(38-4)23(31)16-21/h5,8,11-12,15-16,20,22,26H,6-7,9-10,13-14H2,1-4H3/t20?,22?,26-/m0/s1/i3D3
InChIKeyDOPBFJYBSPIQDW-KPZVNQFWSA-N
XLogP7.19
TPSA91.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.09
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one?
The IUPAC name of (4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one (CID 167321137) is (4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one is [2H]C([2H])([2H])OC1CCC(n2c([C@@H]3CCOC(=O)N3c3ccc(OC)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1.
What is the InChIKey of (4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one?
The InChIKey is DOPBFJYBSPIQDW-KPZVNQFWSA-N. The full InChI is InChI=1S/C30H33ClN4O5/c1-17-28(18(2)40-33-17)19-5-11-25-24(15-19)32-29(34(25)20-6-9-22(37-3)10-7-20)26-13-14-39-30(36)35(26)21-8-12-27(38-4)23(31)16-21/h5,8,11-12,15-16,20,22,26H,6-7,9-10,13-14H2,1-4H3/t20?,22?,26-/m0/s1/i3D3.
What are the key properties of (4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one?
(4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one has a molecular weight of 568.09 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 167321137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).