(3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide

C25H23BrN2O — CID 1238393

IUPAC(3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21
InChIInChI=1S/C25H23BrN2O/c26-18-7-9-19(10-8-18)27-25(29)17-11-22-20-5-1-3-15(20)13-28-14-16-4-2-6-21(16)23(12-17)24(22)28/h1-2,5-12,15-16,20-21H,3-4,13-14H2,(H,27,29)/t15-,16-,20-,21-/m1/s1
InChIKeyNUXIULFPJVAFPI-IMAQQZIHSA-N
MW447.38 g/mol
LogP5.85
Rot. Bonds2

About (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide

(3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide (PubChem CID 1238393) has the molecular formula C25H23BrN2O and a molecular weight of 447.38 g/mol. Its IUPAC name is (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide.

Molecular Properties

Compound Name(3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide
PubChem CID1238393
Molecular FormulaC25H23BrN2O
Molecular Weight447.38 g/mol
Exact Mass446.10
IUPAC Name(3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21
InChIInChI=1S/C25H23BrN2O/c26-18-7-9-19(10-8-18)27-25(29)17-11-22-20-5-1-3-15(20)13-28-14-16-4-2-6-21(16)23(12-17)24(22)28/h1-2,5-12,15-16,20-21H,3-4,13-14H2,(H,27,29)/t15-,16-,20-,21-/m1/s1
InChIKeyNUXIULFPJVAFPI-IMAQQZIHSA-N
XLogP5.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.85
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 (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 6548606
(3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 11897338
[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-9-carboxylate
CID 1240918
potassium 4-[(4-bromobenzoyl)amino]benzoate
CID 144812194
N-(4-bromophenyl)-4-(cyclopropanecarbonylamino)benzamide
CID 26913884
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
N-(4-bromophenyl)-6-hydroxynaphthalene-2-carboxamide
CID 118728727
4-bromo-N-[4-(carbamoylamino)phenyl]benzamide
CID 33151789
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
(3S,7R,13S,17R)-9-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 126340659
N-(4-bromophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385831
N-[4-[(4-bromobenzoyl)amino]phenyl]-3,4-dichlorobenzamide
CID 21211970

Frequently Asked Questions

What is the IUPAC name of (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide?
The IUPAC name of (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide (CID 1238393) is (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide.
What is the SMILES notation for (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide?
The canonical SMILES for (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide is O=C(Nc1ccc(Br)cc1)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide?
The InChIKey is NUXIULFPJVAFPI-IMAQQZIHSA-N. The full InChI is InChI=1S/C25H23BrN2O/c26-18-7-9-19(10-8-18)27-25(29)17-11-22-20-5-1-3-15(20)13-28-14-16-4-2-6-21(16)23(12-17)24(22)28/h1-2,5-12,15-16,20-21H,3-4,13-14H2,(H,27,29)/t15-,16-,20-,21-/m1/s1.
What are the key properties of (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide?
(3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide has a molecular weight of 447.38 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,13R,17S)-N-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxamide is sourced from PubChem (CID 1238393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).