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

C27H35N3O5 — CID 122172830

IUPAC7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-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]2CCCN(C)C2)C1
InChIInChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1
InChIKeyCUJLWYCUPPPASA-NRFANRHFSA-N
MW481.59 g/mol
LogP3.33
Rot. Bonds6

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

7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (PubChem CID 122172830) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound Name7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
PubChem CID122172830
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-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]2CCCN(C)C2)C1
InChIInChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1
InChIKeyCUJLWYCUPPPASA-NRFANRHFSA-N
XLogP3.33
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856014
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CID 10342423
2,4-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 4221219
3,5-dimethoxy-4-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 4827012
[4-(3-Methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 24947752
2-ethoxy-N-[2-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
CID 24982020
2-ethoxy-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzamide
CID 71449550
N-[2-(3,5-dimethylphenoxy)ethyl]-2,6-dimethoxybenzamide
CID 1638458
IRE1|A kinase-IN-9
CID 54575078
3-(8-formyl-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 89548092
Chromone, 2,3-dimethyl-7-methoxy-8-(morpholinomethyl)-, hydrochloride
CID 45567
Chromone, 2-ethyl-7-methoxy-3-methyl-8-(morpholinomethyl)-, hydrochloride
CID 49496

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (CID 122172830) is 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-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)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-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]2CCCN(C)C2)C1.
What is the InChIKey of 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?
The InChIKey is CUJLWYCUPPPASA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1.
What are the key properties of 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?
7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide has a molecular weight of 481.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 122172830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).