(1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C18H21ClN2O2 — CID 53362631

IUPAC(1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=O)N3/N=C(\CCl)c1ccccc1
InChIInChI=1S/C18H21ClN2O2/c1-17(2)13-8-9-18(17)15(10-13)23-16(22)21(18)20-14(11-19)12-6-4-3-5-7-12/h3-7,13,15H,8-11H2,1-2H3/b20-14+/t13-,15-,18-/m1/s1
InChIKeyPYHQDCQSZZMQRZ-CAUIYFGTSA-N
MW332.83 g/mol
LogP4.03
Rot. Bonds3

About (1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

(1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 53362631) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name(1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID53362631
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=O)N3/N=C(\CCl)c1ccccc1
InChIInChI=1S/C18H21ClN2O2/c1-17(2)13-8-9-18(17)15(10-13)23-16(22)21(18)20-14(11-19)12-6-4-3-5-7-12/h3-7,13,15H,8-11H2,1-2H3/b20-14+/t13-,15-,18-/m1/s1
InChIKeyPYHQDCQSZZMQRZ-CAUIYFGTSA-N
XLogP4.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of (1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 53362631) is (1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for (1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for (1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is CC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=O)N3/N=C(\CCl)c1ccccc1.
What is the InChIKey of (1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is PYHQDCQSZZMQRZ-CAUIYFGTSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-17(2)13-8-9-18(17)15(10-13)23-16(22)21(18)20-14(11-19)12-6-4-3-5-7-12/h3-7,13,15H,8-11H2,1-2H3/b20-14+/t13-,15-,18-/m1/s1.
What are the key properties of (1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
(1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 332.83 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-2-[(Z)-(2-chloro-1-phenylethylidene)amino]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 53362631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).