N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide

C31H40N4O2 — CID 58313288

IUPACN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
SMILESC=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1
InChIInChI=1S/C31H40N4O2/c1-2-18-34-26-14-16-28-27(34)15-17-29(26)35(28)30(24-8-7-9-25(36)21-24)22-10-12-23(13-11-22)31(37)32-33-19-5-3-4-6-20-33/h2,7-13,21,26-30,36H,1,3-6,14-20H2,(H,32,37)
InChIKeyQJNKQFVZAUSAAJ-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.87
Rot. Bonds7

About N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide

N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide (PubChem CID 58313288) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
PubChem CID58313288
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC NameN-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
SMILESC=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1
InChIInChI=1S/C31H40N4O2/c1-2-18-34-26-14-16-28-27(34)15-17-29(26)35(28)30(24-8-7-9-25(36)21-24)22-10-12-23(13-11-22)31(37)32-33-19-5-3-4-6-20-33/h2,7-13,21,26-30,36H,1,3-6,14-20H2,(H,32,37)
InChIKeyQJNKQFVZAUSAAJ-UHFFFAOYSA-N
XLogP4.87
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
The IUPAC name of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide (CID 58313288) is N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide.
What is the SMILES notation for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
The canonical SMILES for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide is C=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)NN2CCCCCC2)cc1)c1cccc(O)c1.
What is the InChIKey of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
The InChIKey is QJNKQFVZAUSAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-2-18-34-26-14-16-28-27(34)15-17-29(26)35(28)30(24-8-7-9-25(36)21-24)22-10-12-23(13-11-22)31(37)32-33-19-5-3-4-6-20-33/h2,7-13,21,26-30,36H,1,3-6,14-20H2,(H,32,37).
What are the key properties of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide has a molecular weight of 500.69 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide is sourced from PubChem (CID 58313288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).