7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide

C26H33N3O5 — CID 134149078

IUPAC7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
SMILESCCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCNC2)C1
InChIInChI=1S/C26H33N3O5/c1-4-24(30)29-8-9-34-25-19(16-29)10-17(18-11-21(32-2)14-22(12-18)33-3)13-23(25)26(31)28-20-6-5-7-27-15-20/h10-14,20,27H,4-9,15-16H2,1-3H3,(H,28,31)/t20-/m0/s1
InChIKeyMCQMYPMCKRDJDG-FQEVSTJZSA-N
MW467.57 g/mol
LogP2.98
Rot. Bonds6

About 7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide

7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (PubChem CID 134149078) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound Name7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
PubChem CID134149078
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
SMILESCCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCNC2)C1
InChIInChI=1S/C26H33N3O5/c1-4-24(30)29-8-9-34-25-19(16-29)10-17(18-11-21(32-2)14-22(12-18)33-3)13-23(25)26(31)28-20-6-5-7-27-15-20/h10-14,20,27H,4-9,15-16H2,1-3H3,(H,28,31)/t20-/m0/s1
InChIKeyMCQMYPMCKRDJDG-FQEVSTJZSA-N
XLogP2.98
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119424226
7-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide;hydrochloride
CID 134152464
4-methoxy-N-[(3R)-piperidin-3-yl]thiophene-2-carboxamide
CID 104645591
2,4,5-trimethoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426612
3-(3,5-dimethoxyphenyl)-N-piperidin-3-ylpropanamide;hydrochloride
CID 119425554
1-(3,5-dimethoxybenzoyl)-N-piperidin-3-ylpiperidine-4-carboxamide
CID 119427113
3-chloro-5-methoxy-N-piperidin-3-yl-4-propoxybenzamide;hydrochloride
CID 119428031
3,5-dimethoxy-4-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429058
2-hydroxy-3-methoxy-N-piperidin-3-ylbenzamide
CID 24708250
4-isocyano-3,5-dimethoxy-N-piperidin-3-ylbenzamide
CID 177120927
4-chloro-2-methoxy-N-piperidin-3-ylbenzamide
CID 63321384
4-amino-2-fluoro-5-methoxy-N-[(3R)-piperidin-3-yl]benzamide
CID 89192588

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of 7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (CID 134149078) is 7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for 7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for 7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCNC2)C1.
What is the InChIKey of 7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?
The InChIKey is MCQMYPMCKRDJDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-4-24(30)29-8-9-34-25-19(16-29)10-17(18-11-21(32-2)14-22(12-18)33-3)13-23(25)26(31)28-20-6-5-7-27-15-20/h10-14,20,27H,4-9,15-16H2,1-3H3,(H,28,31)/t20-/m0/s1.
What are the key properties of 7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?
7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 134149078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).