10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine

C20H26N4O2 — CID 50967299

IUPAC10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
SMILESCOc1cccc2c1OCCCN(c1nc(C)nc3c1CCNCC3)C2
InChIInChI=1S/C20H26N4O2/c1-14-22-17-8-10-21-9-7-16(17)20(23-14)24-11-4-12-26-19-15(13-24)5-3-6-18(19)25-2/h3,5-6,21H,4,7-13H2,1-2H3
InChIKeyPKVOLDYLIRNKBV-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.27
Rot. Bonds2

About 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine

10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine (PubChem CID 50967299) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine.

Molecular Properties

Compound Name10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
PubChem CID50967299
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
SMILESCOc1cccc2c1OCCCN(c1nc(C)nc3c1CCNCC3)C2
InChIInChI=1S/C20H26N4O2/c1-14-22-17-8-10-21-9-7-16(17)20(23-14)24-11-4-12-26-19-15(13-24)5-3-6-18(19)25-2/h3,5-6,21H,4,7-13H2,1-2H3
InChIKeyPKVOLDYLIRNKBV-UHFFFAOYSA-N
XLogP2.27
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The IUPAC name of 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine (CID 50967299) is 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine.
What is the SMILES notation for 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The canonical SMILES for 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine is COc1cccc2c1OCCCN(c1nc(C)nc3c1CCNCC3)C2.
What is the InChIKey of 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The InChIKey is PKVOLDYLIRNKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14-22-17-8-10-21-9-7-16(17)20(23-14)24-11-4-12-26-19-15(13-24)5-3-6-18(19)25-2/h3,5-6,21H,4,7-13H2,1-2H3.
What are the key properties of 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine?
10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine has a molecular weight of 354.45 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-5-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine is sourced from PubChem (CID 50967299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).