(3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione

C24H22Cl2N2O2 — CID 69365882

IUPAC(3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCN1C(=O)CCN(Cc2cccc3ccccc23)C(=O)[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H22Cl2N2O2/c1-27-22(14-16-9-10-20(25)21(26)13-16)24(30)28(12-11-23(27)29)15-18-7-4-6-17-5-2-3-8-19(17)18/h2-10,13,22H,11-12,14-15H2,1H3/t22-/m0/s1
InChIKeySNXBSRXRRYKPSA-QFIPXVFZSA-N
MW441.36 g/mol
LogP4.95
Rot. Bonds4

About (3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione

(3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 69365882) has the molecular formula C24H22Cl2N2O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is (3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID69365882
Molecular FormulaC24H22Cl2N2O2
Molecular Weight441.36 g/mol
Exact Mass440.11
IUPAC Name(3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCN1C(=O)CCN(Cc2cccc3ccccc23)C(=O)[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H22Cl2N2O2/c1-27-22(14-16-9-10-20(25)21(26)13-16)24(30)28(12-11-23(27)29)15-18-7-4-6-17-5-2-3-8-19(17)18/h2-10,13,22H,11-12,14-15H2,1H3/t22-/m0/s1
InChIKeySNXBSRXRRYKPSA-QFIPXVFZSA-N
XLogP4.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of (3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione (CID 69365882) is (3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for (3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for (3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione is CN1C(=O)CCN(Cc2cccc3ccccc23)C(=O)[C@@H]1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is SNXBSRXRRYKPSA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22Cl2N2O2/c1-27-22(14-16-9-10-20(25)21(26)13-16)24(30)28(12-11-23(27)29)15-18-7-4-6-17-5-2-3-8-19(17)18/h2-10,13,22H,11-12,14-15H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione?
(3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 441.36 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,4-dichlorophenyl)methyl]-4-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 69365882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).