N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide

C26H25FN2O — CID 11904639

IUPACN-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide
SMILESCC(=O)Nc1cc2c3c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N3C[C@H]1CC=C[C@H]21
InChIInChI=1S/C26H25FN2O/c1-15(30)28-19-12-23-20-5-2-4-17(20)14-29-25(16-8-10-18(27)11-9-16)22-7-3-6-21(22)24(13-19)26(23)29/h2-3,5-6,8-13,17,20-22,25H,4,7,14H2,1H3,(H,28,30)/t17-,20+,21+,22-,25+/m1/s1
InChIKeyOCAQUMHHLFCGJZ-AIQNWGLSSA-N
MW400.50 g/mol
LogP5.68
Rot. Bonds2

About N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide

N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide (PubChem CID 11904639) has the molecular formula C26H25FN2O and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide
PubChem CID11904639
Molecular FormulaC26H25FN2O
Molecular Weight400.50 g/mol
Exact Mass400.20
IUPAC NameN-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide
SMILESCC(=O)Nc1cc2c3c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N3C[C@H]1CC=C[C@H]21
InChIInChI=1S/C26H25FN2O/c1-15(30)28-19-12-23-20-5-2-4-17(20)14-29-25(16-8-10-18(27)11-9-16)22-7-3-6-21(22)24(13-19)26(23)29/h2-3,5-6,8-13,17,20-22,25H,4,7,14H2,1H3,(H,28,30)/t17-,20+,21+,22-,25+/m1/s1
InChIKeyOCAQUMHHLFCGJZ-AIQNWGLSSA-N
XLogP5.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide 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 N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide?
The IUPAC name of N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide (CID 11904639) is N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide?
The canonical SMILES for N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide is CC(=O)Nc1cc2c3c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N3C[C@H]1CC=C[C@H]21.
What is the InChIKey of N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide?
The InChIKey is OCAQUMHHLFCGJZ-AIQNWGLSSA-N. The full InChI is InChI=1S/C26H25FN2O/c1-15(30)28-19-12-23-20-5-2-4-17(20)14-29-25(16-8-10-18(27)11-9-16)22-7-3-6-21(22)24(13-19)26(23)29/h2-3,5-6,8-13,17,20-22,25H,4,7,14H2,1H3,(H,28,30)/t17-,20+,21+,22-,25+/m1/s1.
What are the key properties of N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide?
N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide has a molecular weight of 400.50 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide is sourced from PubChem (CID 11904639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).