(1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol

C24H33Cl2N3O3 — CID 155401813

IUPAC(1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol
SMILESCO[C@@H](O)C(C)N1CCC(C)N(CCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
InChIInChI=1S/C24H33Cl2N3O3/c1-15-9-11-29(16(2)24(30)31-3)14-13-28(15)12-10-18-22(27-32-23(18)17-7-8-17)21-19(25)5-4-6-20(21)26/h4-6,15-17,24,30H,7-14H2,1-3H3/t15?,16?,24-/m1/s1
InChIKeyKSJALLZMHZJQTG-KQPQDQJMSA-N
MW482.45 g/mol
LogP4.82
Rot. Bonds8

About (1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol

(1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol (PubChem CID 155401813) has the molecular formula C24H33Cl2N3O3 and a molecular weight of 482.45 g/mol. Its IUPAC name is (1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol.

Molecular Properties

Compound Name(1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol
PubChem CID155401813
Molecular FormulaC24H33Cl2N3O3
Molecular Weight482.45 g/mol
Exact Mass481.19
IUPAC Name(1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol
SMILESCO[C@@H](O)C(C)N1CCC(C)N(CCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
InChIInChI=1S/C24H33Cl2N3O3/c1-15-9-11-29(16(2)24(30)31-3)14-13-28(15)12-10-18-22(27-32-23(18)17-7-8-17)21-19(25)5-4-6-20(21)26/h4-6,15-17,24,30H,7-14H2,1-3H3/t15?,16?,24-/m1/s1
InChIKeyKSJALLZMHZJQTG-KQPQDQJMSA-N
XLogP4.82
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol?
The IUPAC name of (1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol (CID 155401813) is (1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol.
What is the SMILES notation for (1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol?
The canonical SMILES for (1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol is CO[C@@H](O)C(C)N1CCC(C)N(CCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1.
What is the InChIKey of (1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol?
The InChIKey is KSJALLZMHZJQTG-KQPQDQJMSA-N. The full InChI is InChI=1S/C24H33Cl2N3O3/c1-15-9-11-29(16(2)24(30)31-3)14-13-28(15)12-10-18-22(27-32-23(18)17-7-8-17)21-19(25)5-4-6-20(21)26/h4-6,15-17,24,30H,7-14H2,1-3H3/t15?,16?,24-/m1/s1.
What are the key properties of (1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol?
(1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol has a molecular weight of 482.45 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-5-methyl-1,4-diazepan-1-yl]-1-methoxypropan-1-ol is sourced from PubChem (CID 155401813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).