(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C18H18ClNO2 — CID 69106197

IUPAC(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1ccc(N2C(=O)C3[C@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1Cl
InChIInChI=1S/C18H18ClNO2/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(20)22/h2-3,6,10-13,15-16H,4-5,7H2,1H3/t10-,11-,12-,13+,15?,16-/m0/s1
InChIKeyNTBKDKHKKJGGRQ-VUOXGHIESA-N
MW315.80 g/mol
LogP3.43
Rot. Bonds1

About (1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 69106197) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID69106197
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1ccc(N2C(=O)C3[C@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1Cl
InChIInChI=1S/C18H18ClNO2/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(20)22/h2-3,6,10-13,15-16H,4-5,7H2,1H3/t10-,11-,12-,13+,15?,16-/m0/s1
InChIKeyNTBKDKHKKJGGRQ-VUOXGHIESA-N
XLogP3.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione 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,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of (1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 69106197) is (1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for (1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for (1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is Cc1ccc(N2C(=O)C3[C@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1Cl.
What is the InChIKey of (1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is NTBKDKHKKJGGRQ-VUOXGHIESA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(20)22/h2-3,6,10-13,15-16H,4-5,7H2,1H3/t10-,11-,12-,13+,15?,16-/m0/s1.
What are the key properties of (1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 315.80 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 69106197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).