2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one

C35H38N2O — CID 18757844

IUPAC2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one
SMILESCC(C)CN1CCCN(c2ccc3c4c(cccc24)C(=O)C3(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C35H38N2O/c1-26(2)25-36-19-10-20-37(22-21-36)32-18-17-31-33-29(32)15-9-16-30(33)34(38)35(31,23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-9,11-18,26H,10,19-25H2,1-2H3
InChIKeyRBPDKHRFJYNFRV-UHFFFAOYSA-N
MW502.70 g/mol
LogP6.93
Rot. Bonds7

About 2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one

2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one (PubChem CID 18757844) has the molecular formula C35H38N2O and a molecular weight of 502.70 g/mol. Its IUPAC name is 2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one.

Molecular Properties

Compound Name2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one
PubChem CID18757844
Molecular FormulaC35H38N2O
Molecular Weight502.70 g/mol
Exact Mass502.30
IUPAC Name2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one
SMILESCC(C)CN1CCCN(c2ccc3c4c(cccc24)C(=O)C3(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C35H38N2O/c1-26(2)25-36-19-10-20-37(22-21-36)32-18-17-31-33-29(32)15-9-16-30(33)34(38)35(31,23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-9,11-18,26H,10,19-25H2,1-2H3
InChIKeyRBPDKHRFJYNFRV-UHFFFAOYSA-N
XLogP6.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one?
The IUPAC name of 2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one (CID 18757844) is 2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one.
What is the SMILES notation for 2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one?
The canonical SMILES for 2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one is CC(C)CN1CCCN(c2ccc3c4c(cccc24)C(=O)C3(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one?
The InChIKey is RBPDKHRFJYNFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O/c1-26(2)25-36-19-10-20-37(22-21-36)32-18-17-31-33-29(32)15-9-16-30(33)34(38)35(31,23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-9,11-18,26H,10,19-25H2,1-2H3.
What are the key properties of 2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one?
2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one has a molecular weight of 502.70 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibenzyl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]acenaphthylen-1-one is sourced from PubChem (CID 18757844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).