5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one

C25H32N2O — CID 18757893

IUPAC5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one
SMILESCCC1(CC)C(=O)c2cccc3c(N4CCCN(CC5CC5)CC4)ccc1c23
InChIInChI=1S/C25H32N2O/c1-3-25(4-2)21-11-12-22(19-7-5-8-20(23(19)21)24(25)28)27-14-6-13-26(15-16-27)17-18-9-10-18/h5,7-8,11-12,18H,3-4,6,9-10,13-17H2,1-2H3
InChIKeyGWOLULNDACZDHM-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.02
Rot. Bonds5

About 5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one

5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one (PubChem CID 18757893) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one.

Molecular Properties

Compound Name5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one
PubChem CID18757893
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one
SMILESCCC1(CC)C(=O)c2cccc3c(N4CCCN(CC5CC5)CC4)ccc1c23
InChIInChI=1S/C25H32N2O/c1-3-25(4-2)21-11-12-22(19-7-5-8-20(23(19)21)24(25)28)27-14-6-13-26(15-16-27)17-18-9-10-18/h5,7-8,11-12,18H,3-4,6,9-10,13-17H2,1-2H3
InChIKeyGWOLULNDACZDHM-UHFFFAOYSA-N
XLogP5.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one?
The IUPAC name of 5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one (CID 18757893) is 5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one.
What is the SMILES notation for 5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one?
The canonical SMILES for 5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one is CCC1(CC)C(=O)c2cccc3c(N4CCCN(CC5CC5)CC4)ccc1c23.
What is the InChIKey of 5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one?
The InChIKey is GWOLULNDACZDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-3-25(4-2)21-11-12-22(19-7-5-8-20(23(19)21)24(25)28)27-14-6-13-26(15-16-27)17-18-9-10-18/h5,7-8,11-12,18H,3-4,6,9-10,13-17H2,1-2H3.
What are the key properties of 5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one?
5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one has a molecular weight of 376.54 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-2,2-diethylacenaphthylen-1-one is sourced from PubChem (CID 18757893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).