[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

C27H31ClN4O3 — CID 55518871

IUPAC[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C27H31ClN4O3/c1-34-24-16-19(12-13-23(24)35-18-21-8-4-5-10-22(21)28)27(33)31-14-7-9-20(17-31)26-30-29-25-11-3-2-6-15-32(25)26/h4-5,8,10,12-13,16,20H,2-3,6-7,9,11,14-15,17-18H2,1H3
InChIKeyITMJFHDDYVLVKM-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.27
Rot. Bonds6

About [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 55518871) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID55518871
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C27H31ClN4O3/c1-34-24-16-19(12-13-23(24)35-18-21-8-4-5-10-22(21)28)27(33)31-14-7-9-20(17-31)26-30-29-25-11-3-2-6-15-32(25)26/h4-5,8,10,12-13,16,20H,2-3,6-7,9,11,14-15,17-18H2,1H3
InChIKeyITMJFHDDYVLVKM-UHFFFAOYSA-N
XLogP5.27
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55576530
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
3-(2-methoxy-4-methylphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 86852707
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 31403281
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92594074
2-(4-methoxyphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55555709
(2-fluoro-4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55555717
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2600506

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (CID 55518871) is [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is COc1cc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)ccc1OCc1ccccc1Cl.
What is the InChIKey of [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is ITMJFHDDYVLVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-34-24-16-19(12-13-23(24)35-18-21-8-4-5-10-22(21)28)27(33)31-14-7-9-20(17-31)26-30-29-25-11-3-2-6-15-32(25)26/h4-5,8,10,12-13,16,20H,2-3,6-7,9,11,14-15,17-18H2,1H3.
What are the key properties of [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 495.02 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 55518871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).