(7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene

C19H22N2 — CID 67843275

IUPAC(7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene
SMILESC1=CC2=CCC3=C4[C@H](CCC3)[C@H]3CN=CC=C3N4C2CC1
InChIInChI=1S/C19H22N2/c1-2-7-17-13(4-1)8-9-14-5-3-6-15-16-12-20-11-10-18(16)21(17)19(14)15/h1,4,8,10-11,15-17H,2-3,5-7,9,12H2/t15-,16-,17?/m1/s1
InChIKeyXNKUPIVXDIMRMV-YNPPLXCJSA-N
MW278.40 g/mol
LogP3.99
Rot. Bonds

About (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene

(7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene (PubChem CID 67843275) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene.

Molecular Properties

Compound Name(7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene
PubChem CID67843275
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name(7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene
SMILESC1=CC2=CCC3=C4[C@H](CCC3)[C@H]3CN=CC=C3N4C2CC1
InChIInChI=1S/C19H22N2/c1-2-7-17-13(4-1)8-9-14-5-3-6-15-16-12-20-11-10-18(16)21(17)19(14)15/h1,4,8,10-11,15-17H,2-3,5-7,9,12H2/t15-,16-,17?/m1/s1
InChIKeyXNKUPIVXDIMRMV-YNPPLXCJSA-N
XLogP3.99
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene?
The IUPAC name of (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene (CID 67843275) is (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene.
What is the SMILES notation for (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene?
The canonical SMILES for (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene is C1=CC2=CCC3=C4[C@H](CCC3)[C@H]3CN=CC=C3N4C2CC1.
What is the InChIKey of (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene?
The InChIKey is XNKUPIVXDIMRMV-YNPPLXCJSA-N. The full InChI is InChI=1S/C19H22N2/c1-2-7-17-13(4-1)8-9-14-5-3-6-15-16-12-20-11-10-18(16)21(17)19(14)15/h1,4,8,10-11,15-17H,2-3,5-7,9,12H2/t15-,16-,17?/m1/s1.
What are the key properties of (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene?
(7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene has a molecular weight of 278.40 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,4,12(21),14,16-pentaene is sourced from PubChem (CID 67843275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).