(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

C28H23Cl2N — CID 99724073

IUPAC(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
SMILESClc1cccc([C@@H]2[C@@H]3CC=C[C@@H]3c3c4c(cc5ccccc35)[C@@H]3C=CC[C@H]3CN42)c1Cl
InChIInChI=1S/C28H23Cl2N/c29-24-13-5-12-22(26(24)30)27-21-11-4-10-20(21)25-19-8-2-1-6-16(19)14-23-18-9-3-7-17(18)15-31(27)28(23)25/h1-6,8-10,12-14,17-18,20-21,27H,7,11,15H2/t17-,18+,20-,21+,27-/m0/s1
InChIKeyOOLWDDHOESJTDM-HZGFKZENSA-N
MW444.41 g/mol
LogP8.04
Rot. Bonds1

About (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

(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 (PubChem CID 99724073) has the molecular formula C28H23Cl2N and a molecular weight of 444.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99724073
Molecular FormulaC28H23Cl2N
Molecular Weight444.41 g/mol
Exact Mass443.12
IUPAC Name(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
SMILESClc1cccc([C@@H]2[C@@H]3CC=C[C@@H]3c3c4c(cc5ccccc35)[C@@H]3C=CC[C@H]3CN42)c1Cl
InChIInChI=1S/C28H23Cl2N/c29-24-13-5-12-22(26(24)30)27-21-11-4-10-20(21)25-19-8-2-1-6-16(19)14-23-18-9-3-7-17(18)15-31(27)28(23)25/h1-6,8-10,12-14,17-18,20-21,27H,7,11,15H2/t17-,18+,20-,21+,27-/m0/s1
InChIKeyOOLWDDHOESJTDM-HZGFKZENSA-N
XLogP8.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 58.04
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'}

Analyze (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 with MolForge

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Related Compounds

(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,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
(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,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
(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,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,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
(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
(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)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
CID 11870778

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Clc1cccc([C@@H]2[C@@H]3CC=C[C@@H]3c3c4c(cc5ccccc35)[C@@H]3C=CC[C@H]3CN42)c1Cl.
What is the InChIKey of (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?
The InChIKey is OOLWDDHOESJTDM-HZGFKZENSA-N. The full InChI is InChI=1S/C28H23Cl2N/c29-24-13-5-12-22(26(24)30)27-21-11-4-10-20(21)25-19-8-2-1-6-16(19)14-23-18-9-3-7-17(18)15-31(27)28(23)25/h1-6,8-10,12-14,17-18,20-21,27H,7,11,15H2/t17-,18+,20-,21+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.41 g/mol, XLogP of 8.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99724073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).