4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide

C21H20Cl2N4O — CID 2812120

IUPAC4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C21H20Cl2N4O/c22-17-13-24-14-18(23)20(17)26-9-4-10-27(12-11-26)21(28)25-19-8-3-6-15-5-1-2-7-16(15)19/h1-3,5-8,13-14H,4,9-12H2,(H,25,28)
InChIKeyOWYGDKXWHLAZQH-UHFFFAOYSA-N
MW415.32 g/mol
LogP5.29
Rot. Bonds2

About 4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide

4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide (PubChem CID 2812120) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide
PubChem CID2812120
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C21H20Cl2N4O/c22-17-13-24-14-18(23)20(17)26-9-4-10-27(12-11-26)21(28)25-19-8-3-6-15-5-1-2-7-16(15)19/h1-3,5-8,13-14H,4,9-12H2,(H,25,28)
InChIKeyOWYGDKXWHLAZQH-UHFFFAOYSA-N
XLogP5.29
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide (CID 2812120) is 4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide is O=C(Nc1cccc2ccccc12)N1CCCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide?
The InChIKey is OWYGDKXWHLAZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c22-17-13-24-14-18(23)20(17)26-9-4-10-27(12-11-26)21(28)25-19-8-3-6-15-5-1-2-7-16(15)19/h1-3,5-8,13-14H,4,9-12H2,(H,25,28).
What are the key properties of 4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide?
4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide has a molecular weight of 415.32 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-pyridinyl)-N-naphthalen-1-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2812120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).