(1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C19H24N4O — CID 118772183

IUPAC(1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESc1ccc2c(c1)CCC(N1CC[C@H]3[C@H](C1)OCc1cnnn13)CC2
InChIInChI=1S/C19H24N4O/c1-2-4-15-6-8-16(7-5-14(15)3-1)22-10-9-18-19(12-22)24-13-17-11-20-21-23(17)18/h1-4,11,16,18-19H,5-10,12-13H2/t18-,19-/m0/s1
InChIKeyYHCSYXRWHIRFEJ-OALUTQOASA-N
MW324.43 g/mol
LogP2.37
Rot. Bonds1

About (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118772183) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118772183
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name(1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESc1ccc2c(c1)CCC(N1CC[C@H]3[C@H](C1)OCc1cnnn13)CC2
InChIInChI=1S/C19H24N4O/c1-2-4-15-6-8-16(7-5-14(15)3-1)22-10-9-18-19(12-22)24-13-17-11-20-21-23(17)18/h1-4,11,16,18-19H,5-10,12-13H2/t18-,19-/m0/s1
InChIKeyYHCSYXRWHIRFEJ-OALUTQOASA-N
XLogP2.37
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118772183) is (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is c1ccc2c(c1)CCC(N1CC[C@H]3[C@H](C1)OCc1cnnn13)CC2.
What is the InChIKey of (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is YHCSYXRWHIRFEJ-OALUTQOASA-N. The full InChI is InChI=1S/C19H24N4O/c1-2-4-15-6-8-16(7-5-14(15)3-1)22-10-9-18-19(12-22)24-13-17-11-20-21-23(17)18/h1-4,11,16,18-19H,5-10,12-13H2/t18-,19-/m0/s1.
What are the key properties of (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 324.43 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118772183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).