3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide

C17H19N3O2 — CID 126638146

IUPAC3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide
SMILESCn1c(C(N)=O)cc2c1-c1ccncc1OC21CCCCC1
InChIInChI=1S/C17H19N3O2/c1-20-13(16(18)21)9-12-15(20)11-5-8-19-10-14(11)22-17(12)6-3-2-4-7-17/h5,8-10H,2-4,6-7H2,1H3,(H2,18,21)
InChIKeyQXPHUXPNTWFKOR-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.74
Rot. Bonds1

About 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide

3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide (PubChem CID 126638146) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide
PubChem CID126638146
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide
SMILESCn1c(C(N)=O)cc2c1-c1ccncc1OC21CCCCC1
InChIInChI=1S/C17H19N3O2/c1-20-13(16(18)21)9-12-15(20)11-5-8-19-10-14(11)22-17(12)6-3-2-4-7-17/h5,8-10H,2-4,6-7H2,1H3,(H2,18,21)
InChIKeyQXPHUXPNTWFKOR-UHFFFAOYSA-N
XLogP2.74
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide?
The IUPAC name of 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide (CID 126638146) is 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide is Cn1c(C(N)=O)cc2c1-c1ccncc1OC21CCCCC1.
What is the InChIKey of 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide?
The InChIKey is QXPHUXPNTWFKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-20-13(16(18)21)9-12-15(20)11-5-8-19-10-14(11)22-17(12)6-3-2-4-7-17/h5,8-10H,2-4,6-7H2,1H3,(H2,18,21).
What are the key properties of 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide?
3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 126638146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).