6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide

C23H30ClN3O3 — CID 163576723

About 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide

6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide (PubChem CID 163576723) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
• PubChem CID: 163576723
• Molecular Formula: C23H30ClN3O3
• Molecular Weight: 431.96 g/mol
• Exact Mass: 431.20
• IUPAC Name: 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
• SMILES: CC1C2CCCC1CC(NC(=O)c1cc(Cl)cc3oc(N4CCOC[C@@H]4C)nc13)C2
• InChI: InChI=1S/C23H30ClN3O3/c1-13-12-29-7-6-27(13)23-26-21-19(10-17(24)11-20(21)30-23)22(28)25-18-8-15-4-3-5-16(9-18)14(15)2/h10-11,13-16,18H,3-9,12H2,1-2H3,(H,25,28)/t13-,14?,15?,16?,18?/m0/s1
• InChIKey: GEDNPPZELWSPKM-IILDEKEXSA-N
• XLogP: 4.65
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.96
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide?

The IUPAC name of 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide (CID 163576723) is 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide is CC1C2CCCC1CC(NC(=O)c1cc(Cl)cc3oc(N4CCOC[C@@H]4C)nc13)C2.

What is the InChIKey of 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide?

The InChIKey is GEDNPPZELWSPKM-IILDEKEXSA-N. The full InChI is InChI=1S/C23H30ClN3O3/c1-13-12-29-7-6-27(13)23-26-21-19(10-17(24)11-20(21)30-23)22(28)25-18-8-15-4-3-5-16(9-18)14(15)2/h10-11,13-16,18H,3-9,12H2,1-2H3,(H,25,28)/t13-,14?,15?,16?,18?/m0/s1.

What are the key properties of 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide?

6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 431.96 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 163576723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).