(2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid

C25H22BrNO2 — CID 40732607

IUPAC(2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)[C@H]1CC=C[C@H]1[C@@H](c1ccc(Br)cc1)N3C[C@H]1CC=C[C@H]21
InChIInChI=1S/C25H22BrNO2/c26-17-9-7-14(8-10-17)23-20-6-2-5-19(20)22-12-16(25(28)29)11-21-18-4-1-3-15(18)13-27(23)24(21)22/h1-2,4,6-12,15,18-20,23H,3,5,13H2,(H,28,29)/t15-,18+,19+,20-,23-/m1/s1
InChIKeyLWUPMVGMGQEQBX-MSBWEVJISA-N
MW448.36 g/mol
LogP6.04
Rot. Bonds2

About (2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid

(2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid (PubChem CID 40732607) has the molecular formula C25H22BrNO2 and a molecular weight of 448.36 g/mol. Its IUPAC name is (2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid
PubChem CID40732607
Molecular FormulaC25H22BrNO2
Molecular Weight448.36 g/mol
Exact Mass447.08
IUPAC Name(2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)[C@H]1CC=C[C@H]1[C@@H](c1ccc(Br)cc1)N3C[C@H]1CC=C[C@H]21
InChIInChI=1S/C25H22BrNO2/c26-17-9-7-14(8-10-17)23-20-6-2-5-19(20)22-12-16(25(28)29)11-21-18-4-1-3-15(18)13-27(23)24(21)22/h1-2,4,6-12,15,18-20,23H,3,5,13H2,(H,28,29)/t15-,18+,19+,20-,23-/m1/s1
InChIKeyLWUPMVGMGQEQBX-MSBWEVJISA-N
XLogP6.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 56.04
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid?
The IUPAC name of (2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid (CID 40732607) is (2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid.
What is the SMILES notation for (2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid?
The canonical SMILES for (2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid is O=C(O)c1cc2c3c(c1)[C@H]1CC=C[C@H]1[C@@H](c1ccc(Br)cc1)N3C[C@H]1CC=C[C@H]21.
What is the InChIKey of (2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid?
The InChIKey is LWUPMVGMGQEQBX-MSBWEVJISA-N. The full InChI is InChI=1S/C25H22BrNO2/c26-17-9-7-14(8-10-17)23-20-6-2-5-19(20)22-12-16(25(28)29)11-21-18-4-1-3-15(18)13-27(23)24(21)22/h1-2,4,6-12,15,18-20,23H,3,5,13H2,(H,28,29)/t15-,18+,19+,20-,23-/m1/s1.
What are the key properties of (2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid?
(2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid has a molecular weight of 448.36 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid is sourced from PubChem (CID 40732607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).