1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid

C16H18ClNO5 — CID 45341302

IUPAC1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H18ClNO5/c17-12-8-11(9-13-14(12)23-7-1-6-22-13)15(19)18-4-2-10(3-5-18)16(20)21/h8-10H,1-7H2,(H,20,21)
InChIKeyDLFORLSMESEPPC-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.44
Rot. Bonds2

About 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid (PubChem CID 45341302) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
PubChem CID45341302
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H18ClNO5/c17-12-8-11(9-13-14(12)23-7-1-6-22-13)15(19)18-4-2-10(3-5-18)16(20)21/h8-10H,1-7H2,(H,20,21)
InChIKeyDLFORLSMESEPPC-UHFFFAOYSA-N
XLogP2.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
CID 35512697
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 41308575
tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate
CID 56809137
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 139004691
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 38000552
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26287038
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26309901
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986
N-[1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446269

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid (CID 45341302) is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is DLFORLSMESEPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO5/c17-12-8-11(9-13-14(12)23-7-1-6-22-13)15(19)18-4-2-10(3-5-18)16(20)21/h8-10H,1-7H2,(H,20,21).
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid?
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 339.78 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 45341302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).