(2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

C24H21BrFN — CID 11875371

IUPAC(2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
SMILESFc1ccccc1[C@H]1[C@H]2CC=C[C@@H]2c2cc(Br)cc3c2N1C[C@H]1CC=C[C@H]31
InChIInChI=1S/C24H21BrFN/c25-15-11-20-16-7-3-5-14(16)13-27-23(19-6-1-2-10-22(19)26)18-9-4-8-17(18)21(12-15)24(20)27/h1-4,6-8,10-12,14,16-18,23H,5,9,13H2/t14-,16+,17+,18+,23-/m1/s1
InChIKeyFIVHFHLIFPNXEH-UECAXCCHSA-N
MW422.34 g/mol
LogP6.48
Rot. Bonds1

About (2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

(2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (PubChem CID 11875371) has the molecular formula C24H21BrFN and a molecular weight of 422.34 g/mol. Its IUPAC name is (2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.

Molecular Properties

Compound Name(2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
PubChem CID11875371
Molecular FormulaC24H21BrFN
Molecular Weight422.34 g/mol
Exact Mass421.08
IUPAC Name(2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
SMILESFc1ccccc1[C@H]1[C@H]2CC=C[C@@H]2c2cc(Br)cc3c2N1C[C@H]1CC=C[C@H]31
InChIInChI=1S/C24H21BrFN/c25-15-11-20-16-7-3-5-14(16)13-27-23(19-6-1-2-10-22(19)26)18-9-4-8-17(18)21(12-15)24(20)27/h1-4,6-8,10-12,14,16-18,23H,5,9,13H2/t14-,16+,17+,18+,23-/m1/s1
InChIKeyFIVHFHLIFPNXEH-UECAXCCHSA-N
XLogP6.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

(2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 98393815
(2S,3R,7S,13S,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 40879855
(2S,3S,7S,13S,17S)-10-bromo-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 51422822
(2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 124721842
(2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 11878820
(2S,6S,9R,10S,14R)-9-(4-bromophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11920233
(2R,3S,7R,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
CID 124718174
(2S,6S,9R,10S,14R)-9-(4-fluorophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11897330
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
ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 11947376
(2R,6R,9S,10R,14S)-9-(2,3-dichlorophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 99724073
(2S,6R,9S,10R,14S)-9-(2,3-dichlorophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 27617316

Frequently Asked Questions

What is the IUPAC name of (2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The IUPAC name of (2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (CID 11875371) is (2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.
What is the SMILES notation for (2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The canonical SMILES for (2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is Fc1ccccc1[C@H]1[C@H]2CC=C[C@@H]2c2cc(Br)cc3c2N1C[C@H]1CC=C[C@H]31.
What is the InChIKey of (2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The InChIKey is FIVHFHLIFPNXEH-UECAXCCHSA-N. The full InChI is InChI=1S/C24H21BrFN/c25-15-11-20-16-7-3-5-14(16)13-27-23(19-6-1-2-10-22(19)26)18-9-4-8-17(18)21(12-15)24(20)27/h1-4,6-8,10-12,14,16-18,23H,5,9,13H2/t14-,16+,17+,18+,23-/m1/s1.
What are the key properties of (2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
(2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene has a molecular weight of 422.34 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is sourced from PubChem (CID 11875371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).