7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine

C29H24N2 — CID 174357756

IUPAC7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine
SMILESC1=CC(c2cccnc2)=NC(C2=CCCc3c2ccc2c3CCc3ccccc3-2)C=C1
InChIInChI=1S/C29H24N2/c1-2-9-22-20(7-1)14-15-25-23-10-5-11-27(26(23)17-16-24(22)25)29-13-4-3-12-28(31-29)21-8-6-18-30-19-21/h1-4,6-9,11-13,16-19,29H,5,10,14-15H2
InChIKeyPQWBIPHCSAOOIQ-UHFFFAOYSA-N
MW400.53 g/mol
LogP6.16
Rot. Bonds2

About 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine

7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine (PubChem CID 174357756) has the molecular formula C29H24N2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine.

Molecular Properties

Compound Name7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine
PubChem CID174357756
Molecular FormulaC29H24N2
Molecular Weight400.53 g/mol
Exact Mass400.19
IUPAC Name7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine
SMILESC1=CC(c2cccnc2)=NC(C2=CCCc3c2ccc2c3CCc3ccccc3-2)C=C1
InChIInChI=1S/C29H24N2/c1-2-9-22-20(7-1)14-15-25-23-10-5-11-27(26(23)17-16-24(22)25)29-13-4-3-12-28(31-29)21-8-6-18-30-19-21/h1-4,6-9,11-13,16-19,29H,5,10,14-15H2
InChIKeyPQWBIPHCSAOOIQ-UHFFFAOYSA-N
XLogP6.16
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine with MolForge

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Related Compounds

3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine
CID 174601406
3-pyridin-3-yl-4,5-dihydro-1H-benzo[g]indole
CID 155668346
isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene
CID 175314478
7-pyridin-3-yl-2H-azepine
CID 174357758
5,6-dihydrobenzo[f]isoquinoline
CID 14566470
1-pyridin-3-yl-3,4-dihydroisoquinoline
CID 14192081
1-propyl-3,4,5,6-tetrahydrochrysene
CID 174923290
3-(2,3-dihydroazecin-10-yl)azecine
CID 90946950
pentalene;2,3,5,6-tetrahydrochrysene
CID 174858188
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
1,4,5,6-tetrahydrochrysen-1-ol
CID 174835162
3-[(1E)-1-(2,3-dihydroinden-1-ylidene)ethyl]pyridine;hydrochloride
CID 68966659

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine?
The IUPAC name of 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine (CID 174357756) is 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine.
What is the SMILES notation for 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine?
The canonical SMILES for 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine is C1=CC(c2cccnc2)=NC(C2=CCCc3c2ccc2c3CCc3ccccc3-2)C=C1.
What is the InChIKey of 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine?
The InChIKey is PQWBIPHCSAOOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2/c1-2-9-22-20(7-1)14-15-25-23-10-5-11-27(26(23)17-16-24(22)25)29-13-4-3-12-28(31-29)21-8-6-18-30-19-21/h1-4,6-9,11-13,16-19,29H,5,10,14-15H2.
What are the key properties of 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine?
7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine has a molecular weight of 400.53 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine is sourced from PubChem (CID 174357756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).