8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C16H21ClN2O4 — CID 11279261

IUPAC8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESO=C(NC[C@@H]1CCNC[C@H]1O)c1cc(Cl)cc2c1OCCCO2
InChIInChI=1S/C16H21ClN2O4/c17-11-6-12(15-14(7-11)22-4-1-5-23-15)16(21)19-8-10-2-3-18-9-13(10)20/h6-7,10,13,18,20H,1-5,8-9H2,(H,19,21)/t10-,13+/m0/s1
InChIKeyFTTNAAJCPYOXNH-GXFFZTMASA-N
MW340.81 g/mol
LogP1.20
Rot. Bonds3

About 8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 11279261) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID11279261
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESO=C(NC[C@@H]1CCNC[C@H]1O)c1cc(Cl)cc2c1OCCCO2
InChIInChI=1S/C16H21ClN2O4/c17-11-6-12(15-14(7-11)22-4-1-5-23-15)16(21)19-8-10-2-3-18-9-13(10)20/h6-7,10,13,18,20H,1-5,8-9H2,(H,19,21)/t10-,13+/m0/s1
InChIKeyFTTNAAJCPYOXNH-GXFFZTMASA-N
XLogP1.20
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of 8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 11279261) is 8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for 8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for 8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is O=C(NC[C@@H]1CCNC[C@H]1O)c1cc(Cl)cc2c1OCCCO2.
What is the InChIKey of 8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is FTTNAAJCPYOXNH-GXFFZTMASA-N. The full InChI is InChI=1S/C16H21ClN2O4/c17-11-6-12(15-14(7-11)22-4-1-5-23-15)16(21)19-8-10-2-3-18-9-13(10)20/h6-7,10,13,18,20H,1-5,8-9H2,(H,19,21)/t10-,13+/m0/s1.
What are the key properties of 8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 340.81 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 11279261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).