4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide

C26H34N2O3 — CID 94013930

IUPAC4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C26H34N2O3/c1-26(2)17-23(22-13-12-21(30-3)16-24(22)31-26)27-25(29)20-10-8-19(9-11-20)18-28-14-6-4-5-7-15-28/h8-13,16,23H,4-7,14-15,17-18H2,1-3H3,(H,27,29)/t23-/m1/s1
InChIKeyTZIGBAXAXOFDTP-HSZRJFAPSA-N
MW422.57 g/mol
LogP5.10
Rot. Bonds5

About 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide

4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 94013930) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
PubChem CID94013930
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C26H34N2O3/c1-26(2)17-23(22-13-12-21(30-3)16-24(22)31-26)27-25(29)20-10-8-19(9-11-20)18-28-14-6-4-5-7-15-28/h8-13,16,23H,4-7,14-15,17-18H2,1-3H3,(H,27,29)/t23-/m1/s1
InChIKeyTZIGBAXAXOFDTP-HSZRJFAPSA-N
XLogP5.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide with MolForge

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Related Compounds

N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94013924
3-chloro-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 99994456
4-methoxy-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-methylbenzamide
CID 133202467
1-[(2-chlorophenyl)methyl]-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 94013914
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 94023381
4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133161396
1-[(2-fluorophenyl)methyl]-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 94013919
1-[(2-fluorophenyl)methyl]-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 94013920
3-methoxy-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 132651013
3-(2,6-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100603694
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-6-methyl-4-oxopyran-2-carboxamide
CID 91789923
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 46766308

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (CID 94013930) is 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The InChIKey is TZIGBAXAXOFDTP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-26(2)17-23(22-13-12-21(30-3)16-24(22)31-26)27-25(29)20-10-8-19(9-11-20)18-28-14-6-4-5-7-15-28/h8-13,16,23H,4-7,14-15,17-18H2,1-3H3,(H,27,29)/t23-/m1/s1.
What are the key properties of 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 422.57 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 94013930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).