7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

C22H31ClN2O6 — CID 11201868

About 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (PubChem CID 11201868) has the molecular formula C22H31ClN2O6 and a molecular weight of 454.95 g/mol. Its IUPAC name is 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
• PubChem CID: 11201868
• Molecular Formula: C22H31ClN2O6
• Molecular Weight: 454.95 g/mol
• Exact Mass: 454.19
• IUPAC Name: 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
• SMILES: COc1c(Cl)cc(C(=O)NC[C@@H]2CCN(CC3CCCO3)C[C@H]2O)c2c1OCCCO2
• InChI: InChI=1S/C22H31ClN2O6/c1-28-20-17(23)10-16(19-21(20)31-9-3-8-30-19)22(27)24-11-14-5-6-25(13-18(14)26)12-15-4-2-7-29-15/h10,14-15,18,26H,2-9,11-13H2,1H3,(H,24,27)/t14-,15?,18+/m0/s1
• InChIKey: ABOQAHBOZGLCJP-YWQITRNNSA-N
• XLogP: 2.10
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.95
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?

The IUPAC name of 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (CID 11201868) is 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.

What is the SMILES notation for 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?

The canonical SMILES for 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is COc1c(Cl)cc(C(=O)NC[C@@H]2CCN(CC3CCCO3)C[C@H]2O)c2c1OCCCO2.

What is the InChIKey of 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?

The InChIKey is ABOQAHBOZGLCJP-YWQITRNNSA-N. The full InChI is InChI=1S/C22H31ClN2O6/c1-28-20-17(23)10-16(19-21(20)31-9-3-8-30-19)22(27)24-11-14-5-6-25(13-18(14)26)12-15-4-2-7-29-15/h10,14-15,18,26H,2-9,11-13H2,1H3,(H,24,27)/t14-,15?,18+/m0/s1.

What are the key properties of 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?

7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide has a molecular weight of 454.95 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is sourced from PubChem (CID 11201868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).