(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H14ClNO2 — CID 98119677

IUPAC(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C15H14ClNO2/c16-10-2-1-3-11(7-10)17-14(18)12-8-4-5-9(6-8)13(12)15(17)19/h1-3,7-9,12-13H,4-6H2/t8-,9-,12-,13+/m0/s1
InChIKeySFKZVQHHRXBMSW-WTTBSCSTSA-N
MW275.73 g/mol
LogP2.88
Rot. Bonds1

About (1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98119677) has the molecular formula C15H14ClNO2 and a molecular weight of 275.73 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98119677
Molecular FormulaC15H14ClNO2
Molecular Weight275.73 g/mol
Exact Mass275.07
IUPAC Name(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C15H14ClNO2/c16-10-2-1-3-11(7-10)17-14(18)12-8-4-5-9(6-8)13(12)15(17)19/h1-3,7-9,12-13H,4-6H2/t8-,9-,12-,13+/m0/s1
InChIKeySFKZVQHHRXBMSW-WTTBSCSTSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173936
4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542054
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292
(1S,2R,6R,7S)-4-[3-chloro-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124715938
N-(4-chlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98258158
N-(4-chlorophenyl)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 18555013
N-(4-chlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11902714
4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2932256
(1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68546488
(1R,2R,6S,7S)-4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871846

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98119677) is (1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is SFKZVQHHRXBMSW-WTTBSCSTSA-N. The full InChI is InChI=1S/C15H14ClNO2/c16-10-2-1-3-11(7-10)17-14(18)12-8-4-5-9(6-8)13(12)15(17)19/h1-3,7-9,12-13H,4-6H2/t8-,9-,12-,13+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 275.73 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98119677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).