10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine

C20H22N4O2 — CID 50976738

IUPAC10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
SMILESCOc1cccc2c1OCCCN(Cc1cccn1-c1ncccn1)C2
InChIInChI=1S/C20H22N4O2/c1-25-18-8-2-6-16-14-23(11-5-13-26-19(16)18)15-17-7-3-12-24(17)20-21-9-4-10-22-20/h2-4,6-10,12H,5,11,13-15H2,1H3
InChIKeyFCJVYYWCKQWVRS-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.06
Rot. Bonds4

About 10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine

10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine (PubChem CID 50976738) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine.

Molecular Properties

Compound Name10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
PubChem CID50976738
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
SMILESCOc1cccc2c1OCCCN(Cc1cccn1-c1ncccn1)C2
InChIInChI=1S/C20H22N4O2/c1-25-18-8-2-6-16-14-23(11-5-13-26-19(16)18)15-17-7-3-12-24(17)20-21-9-4-10-22-20/h2-4,6-10,12H,5,11,13-15H2,1H3
InChIKeyFCJVYYWCKQWVRS-UHFFFAOYSA-N
XLogP3.06
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The IUPAC name of 10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine (CID 50976738) is 10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine.
What is the SMILES notation for 10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The canonical SMILES for 10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine is COc1cccc2c1OCCCN(Cc1cccn1-c1ncccn1)C2.
What is the InChIKey of 10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The InChIKey is FCJVYYWCKQWVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-25-18-8-2-6-16-14-23(11-5-13-26-19(16)18)15-17-7-3-12-24(17)20-21-9-4-10-22-20/h2-4,6-10,12H,5,11,13-15H2,1H3.
What are the key properties of 10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine has a molecular weight of 350.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine is sourced from PubChem (CID 50976738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).