(1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one

C29H25NO2 — CID 144825176

IUPAC(1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
SMILESO=C1C=C2C(C#Cc3cc4ccccc4c4c3CCC=C4)=C[C@@H]3C[C@@]2(O1)C1CCCCN13
InChIInChI=1S/C29H25NO2/c31-28-17-26-21(16-22-18-29(26,32-28)27-11-5-6-14-30(22)27)13-12-20-15-19-7-1-2-8-23(19)25-10-4-3-9-24(20)25/h1-2,4,7-8,10,15-17,22,27H,3,5-6,9,11,14,18H2/t22-,27?,29+/m1/s1
InChIKeyLMNPBTJKMDEHTO-GLXGGHELSA-N
MW419.52 g/mol
LogP4.94
Rot. Bonds

About (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one

(1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one (PubChem CID 144825176) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one.

Molecular Properties

Compound Name(1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
PubChem CID144825176
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name(1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
SMILESO=C1C=C2C(C#Cc3cc4ccccc4c4c3CCC=C4)=C[C@@H]3C[C@@]2(O1)C1CCCCN13
InChIInChI=1S/C29H25NO2/c31-28-17-26-21(16-22-18-29(26,32-28)27-11-5-6-14-30(22)27)13-12-20-15-19-7-1-2-8-23(19)25-10-4-3-9-24(20)25/h1-2,4,7-8,10,15-17,22,27H,3,5-6,9,11,14,18H2/t22-,27?,29+/m1/s1
InChIKeyLMNPBTJKMDEHTO-GLXGGHELSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one 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 (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one?
The IUPAC name of (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one (CID 144825176) is (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one.
What is the SMILES notation for (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one?
The canonical SMILES for (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one is O=C1C=C2C(C#Cc3cc4ccccc4c4c3CCC=C4)=C[C@@H]3C[C@@]2(O1)C1CCCCN13.
What is the InChIKey of (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one?
The InChIKey is LMNPBTJKMDEHTO-GLXGGHELSA-N. The full InChI is InChI=1S/C29H25NO2/c31-28-17-26-21(16-22-18-29(26,32-28)27-11-5-6-14-30(22)27)13-12-20-15-19-7-1-2-8-23(19)25-10-4-3-9-24(20)25/h1-2,4,7-8,10,15-17,22,27H,3,5-6,9,11,14,18H2/t22-,27?,29+/m1/s1.
What are the key properties of (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one?
(1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one has a molecular weight of 419.52 g/mol, XLogP of 4.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one is sourced from PubChem (CID 144825176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).