11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one

C15H18N6O — CID 135921330

IUPAC11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
SMILESO=c1[nH]nc2c3c(cccc13)NC(CN1CCCNCC1)=N2
InChIInChI=1S/C15H18N6O/c22-15-10-3-1-4-11-13(10)14(19-20-15)18-12(17-11)9-21-7-2-5-16-6-8-21/h1,3-4,16H,2,5-9H2,(H,20,22)(H,17,18,19)
InChIKeyIEZSFLLHKVJQPQ-UHFFFAOYSA-N
MW298.35 g/mol
LogP0.67
Rot. Bonds2

About 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one

11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (PubChem CID 135921330) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one.

Molecular Properties

Compound Name11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
PubChem CID135921330
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
SMILESO=c1[nH]nc2c3c(cccc13)NC(CN1CCCNCC1)=N2
InChIInChI=1S/C15H18N6O/c22-15-10-3-1-4-11-13(10)14(19-20-15)18-12(17-11)9-21-7-2-5-16-6-8-21/h1,3-4,16H,2,5-9H2,(H,20,22)(H,17,18,19)
InChIKeyIEZSFLLHKVJQPQ-UHFFFAOYSA-N
XLogP0.67
TPSA85.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
The IUPAC name of 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (CID 135921330) is 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one.
What is the SMILES notation for 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
The canonical SMILES for 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one is O=c1[nH]nc2c3c(cccc13)NC(CN1CCCNCC1)=N2.
What is the InChIKey of 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
The InChIKey is IEZSFLLHKVJQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c22-15-10-3-1-4-11-13(10)14(19-20-15)18-12(17-11)9-21-7-2-5-16-6-8-21/h1,3-4,16H,2,5-9H2,(H,20,22)(H,17,18,19).
What are the key properties of 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one has a molecular weight of 298.35 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,4-diazepan-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one is sourced from PubChem (CID 135921330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).