3-dodecylazepin-2-one

C18H29NO — CID 141035638

IUPAC3-dodecylazepin-2-one
SMILESCCCCCCCCCCCCc1ccccnc1=O
InChIInChI=1S/C18H29NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-19-18(17)20/h12-13,15-16H,2-11,14H2,1H3
InChIKeyDPPKHDNNSNHRRD-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.91
Rot. Bonds11

About 3-dodecylazepin-2-one

3-dodecylazepin-2-one (PubChem CID 141035638) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 3-dodecylazepin-2-one.

Molecular Properties

Compound Name3-dodecylazepin-2-one
PubChem CID141035638
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name3-dodecylazepin-2-one
SMILESCCCCCCCCCCCCc1ccccnc1=O
InChIInChI=1S/C18H29NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-19-18(17)20/h12-13,15-16H,2-11,14H2,1H3
InChIKeyDPPKHDNNSNHRRD-UHFFFAOYSA-N
XLogP4.91
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodecylazepin-2-one?
The IUPAC name of 3-dodecylazepin-2-one (CID 141035638) is 3-dodecylazepin-2-one.
What is the SMILES notation for 3-dodecylazepin-2-one?
The canonical SMILES for 3-dodecylazepin-2-one is CCCCCCCCCCCCc1ccccnc1=O.
What is the InChIKey of 3-dodecylazepin-2-one?
The InChIKey is DPPKHDNNSNHRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-19-18(17)20/h12-13,15-16H,2-11,14H2,1H3.
What are the key properties of 3-dodecylazepin-2-one?
3-dodecylazepin-2-one has a molecular weight of 275.44 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylazepin-2-one is sourced from PubChem (CID 141035638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).