ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate

C17H16ClNO2 — CID 135213354

IUPACethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate
SMILESCCOC(=O)[C@@H]1c2c([nH]c3ccc(Cl)cc23)C2C=C[C@@H]1C2
InChIInChI=1S/C17H16ClNO2/c1-2-21-17(20)14-9-3-4-10(7-9)16-15(14)12-8-11(18)5-6-13(12)19-16/h3-6,8-10,14,19H,2,7H2,1H3/t9-,10?,14+/m1/s1
InChIKeyKDAZKGOGTPJOAP-YMNNPKDXSA-N
MW301.77 g/mol
LogP4.14
Rot. Bonds2

About ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate

ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate (PubChem CID 135213354) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate
PubChem CID135213354
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Nameethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate
SMILESCCOC(=O)[C@@H]1c2c([nH]c3ccc(Cl)cc23)C2C=C[C@@H]1C2
InChIInChI=1S/C17H16ClNO2/c1-2-21-17(20)14-9-3-4-10(7-9)16-15(14)12-8-11(18)5-6-13(12)19-16/h3-6,8-10,14,19H,2,7H2,1H3/t9-,10?,14+/m1/s1
InChIKeyKDAZKGOGTPJOAP-YMNNPKDXSA-N
XLogP4.14
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate 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 ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate?
The IUPAC name of ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate (CID 135213354) is ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate.
What is the SMILES notation for ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate?
The canonical SMILES for ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate is CCOC(=O)[C@@H]1c2c([nH]c3ccc(Cl)cc23)C2C=C[C@@H]1C2.
What is the InChIKey of ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate?
The InChIKey is KDAZKGOGTPJOAP-YMNNPKDXSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-2-21-17(20)14-9-3-4-10(7-9)16-15(14)12-8-11(18)5-6-13(12)19-16/h3-6,8-10,14,19H,2,7H2,1H3/t9-,10?,14+/m1/s1.
What are the key properties of ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate?
ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate has a molecular weight of 301.77 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11S,12S)-7-chloro-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7,13-pentaene-11-carboxylate is sourced from PubChem (CID 135213354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).