9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane

C16H24N4O — CID 56882578

IUPAC9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane
SMILESc1nc2c(c(N3CCOC4(CCCC4)C3)n1)CCNCC2
InChIInChI=1S/C16H24N4O/c1-2-6-16(5-1)11-20(9-10-21-16)15-13-3-7-17-8-4-14(13)18-12-19-15/h12,17H,1-11H2
InChIKeySNOXFTLPPOCBNU-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.31
Rot. Bonds1

About 9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane

9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane (PubChem CID 56882578) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane
PubChem CID56882578
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane
SMILESc1nc2c(c(N3CCOC4(CCCC4)C3)n1)CCNCC2
InChIInChI=1S/C16H24N4O/c1-2-6-16(5-1)11-20(9-10-21-16)15-13-3-7-17-8-4-14(13)18-12-19-15/h12,17H,1-11H2
InChIKeySNOXFTLPPOCBNU-UHFFFAOYSA-N
XLogP1.31
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane (CID 56882578) is 9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane is c1nc2c(c(N3CCOC4(CCCC4)C3)n1)CCNCC2.
What is the InChIKey of 9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is SNOXFTLPPOCBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-2-6-16(5-1)11-20(9-10-21-16)15-13-3-7-17-8-4-14(13)18-12-19-15/h12,17H,1-11H2.
What are the key properties of 9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane?
9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 288.39 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 56882578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).