(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

C28H24FN — CID 11897330

IUPAC(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
SMILESFc1ccc([C@H]2[C@H]3CC=C[C@H]3c3c4c(cc5ccccc35)[C@H]3C=CC[C@@H]3CN42)cc1
InChIInChI=1S/C28H24FN/c29-20-13-11-17(12-14-20)27-24-10-4-9-23(24)26-22-7-2-1-5-18(22)15-25-21-8-3-6-19(21)16-30(27)28(25)26/h1-5,7-9,11-15,19,21,23-24,27H,6,10,16H2/t19-,21+,23-,24+,27+/m1/s1
InChIKeyDBWZHTAAZAKXSO-NLJOHPHHSA-N
MW393.51 g/mol
LogP6.87
Rot. Bonds1

About (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

(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 (PubChem CID 11897330) has the molecular formula C28H24FN and a molecular weight of 393.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11897330
Molecular FormulaC28H24FN
Molecular Weight393.51 g/mol
Exact Mass393.19
IUPAC Name(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
SMILESFc1ccc([C@H]2[C@H]3CC=C[C@H]3c3c4c(cc5ccccc35)[C@H]3C=CC[C@@H]3CN42)cc1
InChIInChI=1S/C28H24FN/c29-20-13-11-17(12-14-20)27-24-10-4-9-23(24)26-22-7-2-1-5-18(22)15-25-21-8-3-6-19(21)16-30(27)28(25)26/h1-5,7-9,11-15,19,21,23-24,27H,6,10,16H2/t19-,21+,23-,24+,27+/m1/s1
InChIKeyDBWZHTAAZAKXSO-NLJOHPHHSA-N
XLogP6.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 56.87
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,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
(2S,6S,9R,10R,14S)-9-(4-nitrophenyl)-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 11889119
(2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-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 11889118
(2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-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 11891206
(2S,6S,9R,10R,14S)-9-(3-nitrophenyl)-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 11891207
(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
(2S,6R,9S,10S,14R)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene-9-carboxylic acid
CID 796973
(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
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,3R,7S,13R,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 1000366
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccc([C@H]2[C@H]3CC=C[C@H]3c3c4c(cc5ccccc35)[C@H]3C=CC[C@@H]3CN42)cc1.
What is the InChIKey of (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?
The InChIKey is DBWZHTAAZAKXSO-NLJOHPHHSA-N. The full InChI is InChI=1S/C28H24FN/c29-20-13-11-17(12-14-20)27-24-10-4-9-23(24)26-22-7-2-1-5-18(22)15-25-21-8-3-6-19(21)16-30(27)28(25)26/h1-5,7-9,11-15,19,21,23-24,27H,6,10,16H2/t19-,21+,23-,24+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.51 g/mol, XLogP of 6.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11897330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).