4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine

C17H19ClN2O — CID 63192669

IUPAC4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc(C)c(CCl)c(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C17H19ClN2O/c1-12-9-13(2)19-17(15(12)10-18)20-7-8-21-16-6-4-3-5-14(16)11-20/h3-6,9H,7-8,10-11H2,1-2H3
InChIKeyMNEHUYXDNPNPKI-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.84
Rot. Bonds2

About 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 63192669) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID63192669
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc(C)c(CCl)c(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C17H19ClN2O/c1-12-9-13(2)19-17(15(12)10-18)20-7-8-21-16-6-4-3-5-14(16)11-20/h3-6,9H,7-8,10-11H2,1-2H3
InChIKeyMNEHUYXDNPNPKI-UHFFFAOYSA-N
XLogP3.84
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 63192669) is 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1cc(C)c(CCl)c(N2CCOc3ccccc3C2)n1.
What is the InChIKey of 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is MNEHUYXDNPNPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-12-9-13(2)19-17(15(12)10-18)20-7-8-21-16-6-4-3-5-14(16)11-20/h3-6,9H,7-8,10-11H2,1-2H3.
What are the key properties of 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 302.81 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 63192669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).