(13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene

C18H16N2 — CID 20576823

IUPAC(13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene
SMILESC1=CC2C3=c4ccccc4=CNC3C[C@@H]3C=NC(=C1)[C@@H]23
InChIInChI=1S/C18H16N2/c1-2-5-13-11(4-1)9-20-16-8-12-10-19-15-7-3-6-14(17(12)15)18(13)16/h1-7,9-10,12,14,16-17,20H,8H2/t12-,14?,16?,17-/m1/s1
InChIKeyIZVIGEDPMAQPED-BZVDIIDJSA-N
MW260.34 g/mol
LogP1.34
Rot. Bonds

About (13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene

(13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene (PubChem CID 20576823) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene.

Molecular Properties

Compound Name(13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene
PubChem CID20576823
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name(13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene
SMILESC1=CC2C3=c4ccccc4=CNC3C[C@@H]3C=NC(=C1)[C@@H]23
InChIInChI=1S/C18H16N2/c1-2-5-13-11(4-1)9-20-16-8-12-10-19-15-7-3-6-14(17(12)15)18(13)16/h1-7,9-10,12,14,16-17,20H,8H2/t12-,14?,16?,17-/m1/s1
InChIKeyIZVIGEDPMAQPED-BZVDIIDJSA-N
XLogP1.34
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene?
The IUPAC name of (13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene (CID 20576823) is (13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene.
What is the SMILES notation for (13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene?
The canonical SMILES for (13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene is C1=CC2C3=c4ccccc4=CNC3C[C@@H]3C=NC(=C1)[C@@H]23.
What is the InChIKey of (13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene?
The InChIKey is IZVIGEDPMAQPED-BZVDIIDJSA-N. The full InChI is InChI=1S/C18H16N2/c1-2-5-13-11(4-1)9-20-16-8-12-10-19-15-7-3-6-14(17(12)15)18(13)16/h1-7,9-10,12,14,16-17,20H,8H2/t12-,14?,16?,17-/m1/s1.
What are the key properties of (13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene?
(13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene has a molecular weight of 260.34 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,20S)-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-2,4,6,8,14,16,18-heptaene is sourced from PubChem (CID 20576823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).