2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide

C23H27ClN2O3 — CID 98351981

IUPAC2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl)C1CCCCC1
InChIInChI=1S/C23H27ClN2O3/c1-25(15-5-3-2-4-6-15)21(27)17-12-16(9-10-18(17)24)26-22(28)19-13-7-8-14(11-13)20(19)23(26)29/h9-10,12-15,19-20H,2-8,11H2,1H3/t13-,14-,19-,20+/m0/s1
InChIKeyAJPPFZYYCSRQOF-WZBLMQSHSA-N
MW414.93 g/mol
LogP4.28
Rot. Bonds3

About 2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide

2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide (PubChem CID 98351981) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide
PubChem CID98351981
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl)C1CCCCC1
InChIInChI=1S/C23H27ClN2O3/c1-25(15-5-3-2-4-6-15)21(27)17-12-16(9-10-18(17)24)26-22(28)19-13-7-8-14(11-13)20(19)23(26)29/h9-10,12-15,19-20H,2-8,11H2,1H3/t13-,14-,19-,20+/m0/s1
InChIKeyAJPPFZYYCSRQOF-WZBLMQSHSA-N
XLogP4.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide (CID 98351981) is 2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide is CN(C(=O)c1cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl)C1CCCCC1.
What is the InChIKey of 2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide?
The InChIKey is AJPPFZYYCSRQOF-WZBLMQSHSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-25(15-5-3-2-4-6-15)21(27)17-12-16(9-10-18(17)24)26-22(28)19-13-7-8-14(11-13)20(19)23(26)29/h9-10,12-15,19-20H,2-8,11H2,1H3/t13-,14-,19-,20+/m0/s1.
What are the key properties of 2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide?
2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide has a molecular weight of 414.93 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide is sourced from PubChem (CID 98351981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).