3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide

C24H30N2O2 — CID 99974339

IUPAC3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide
SMILESO=C(NC[C@H]1OCCc2ccccc21)c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C24H30N2O2/c27-24(25-17-23-22-11-4-3-9-20(22)12-15-28-23)21-10-7-8-19(16-21)18-26-13-5-1-2-6-14-26/h3-4,7-11,16,23H,1-2,5-6,12-15,17-18H2,(H,25,27)/t23-/m1/s1
InChIKeyZXUUPDNLEYVRIP-HSZRJFAPSA-N
MW378.52 g/mol
LogP4.11
Rot. Bonds5

About 3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide

3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide (PubChem CID 99974339) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide
PubChem CID99974339
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide
SMILESO=C(NC[C@H]1OCCc2ccccc21)c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C24H30N2O2/c27-24(25-17-23-22-11-4-3-9-20(22)12-15-28-23)21-10-7-8-19(16-21)18-26-13-5-1-2-6-14-26/h3-4,7-11,16,23H,1-2,5-6,12-15,17-18H2,(H,25,27)/t23-/m1/s1
InChIKeyZXUUPDNLEYVRIP-HSZRJFAPSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 95131730
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide
CID 118780768
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 56709677
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 99930525
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide
CID 45201581
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 558742
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide
CID 42163060
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
CID 3146898
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
CID 99957581

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide?
The IUPAC name of 3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide (CID 99974339) is 3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide is O=C(NC[C@H]1OCCc2ccccc21)c1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide?
The InChIKey is ZXUUPDNLEYVRIP-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H30N2O2/c27-24(25-17-23-22-11-4-3-9-20(22)12-15-28-23)21-10-7-8-19(16-21)18-26-13-5-1-2-6-14-26/h3-4,7-11,16,23H,1-2,5-6,12-15,17-18H2,(H,25,27)/t23-/m1/s1.
What are the key properties of 3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide?
3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide has a molecular weight of 378.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide is sourced from PubChem (CID 99974339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).