7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

C25H38ClNO5 — CID 163424371

IUPAC7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
SMILESCCCCCCC1CCC(CNC(=O)c2cc(Cl)c(OC)c3c2OCCCO3)C(OC)C1
InChIInChI=1S/C25H38ClNO5/c1-4-5-6-7-9-17-10-11-18(21(14-17)29-2)16-27-25(28)19-15-20(26)23(30-3)24-22(19)31-12-8-13-32-24/h15,17-18,21H,4-14,16H2,1-3H3,(H,27,28)
InChIKeyALEUXSOXVGRQBU-UHFFFAOYSA-N
MW468.03 g/mol
LogP5.64
Rot. Bonds10

About 7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (PubChem CID 163424371) has the molecular formula C25H38ClNO5 and a molecular weight of 468.03 g/mol. Its IUPAC name is 7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
PubChem CID163424371
Molecular FormulaC25H38ClNO5
Molecular Weight468.03 g/mol
Exact Mass467.24
IUPAC Name7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
SMILESCCCCCCC1CCC(CNC(=O)c2cc(Cl)c(OC)c3c2OCCCO3)C(OC)C1
InChIInChI=1S/C25H38ClNO5/c1-4-5-6-7-9-17-10-11-18(21(14-17)29-2)16-27-25(28)19-15-20(26)23(30-3)24-22(19)31-12-8-13-32-24/h15,17-18,21H,4-14,16H2,1-3H3,(H,27,28)
InChIKeyALEUXSOXVGRQBU-UHFFFAOYSA-N
XLogP5.64
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.03
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949475
6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949511
6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949466
7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 70949344
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
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 71214547
5-methoxy-N-[[(4S)-3-methoxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70884035
8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949981
6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 70949478
N-[(3-amino-1-butylpiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 23291419
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 15167696

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The IUPAC name of 7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (CID 163424371) is 7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.
What is the SMILES notation for 7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The canonical SMILES for 7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is CCCCCCC1CCC(CNC(=O)c2cc(Cl)c(OC)c3c2OCCCO3)C(OC)C1.
What is the InChIKey of 7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The InChIKey is ALEUXSOXVGRQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClNO5/c1-4-5-6-7-9-17-10-11-18(21(14-17)29-2)16-27-25(28)19-15-20(26)23(30-3)24-22(19)31-12-8-13-32-24/h15,17-18,21H,4-14,16H2,1-3H3,(H,27,28).
What are the key properties of 7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide has a molecular weight of 468.03 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is sourced from PubChem (CID 163424371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).