(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

C18H18ClN — CID 126340659

IUPAC(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
SMILESClc1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21
InChIInChI=1S/C18H18ClN/c19-16-8-7-15-13-5-1-3-11(13)9-20-10-12-4-2-6-14(12)17(16)18(15)20/h1-2,5-8,11-14H,3-4,9-10H2/t11-,12+,13-,14+/m0/s1
InChIKeySLLARZHOJDOKBL-RFQIPJPRSA-N
MW283.80 g/mol
LogP4.49
Rot. Bonds

About (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

(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 (PubChem CID 126340659) has the molecular formula C18H18ClN and a molecular weight of 283.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126340659
Molecular FormulaC18H18ClN
Molecular Weight283.80 g/mol
Exact Mass283.11
IUPAC Name(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
SMILESClc1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21
InChIInChI=1S/C18H18ClN/c19-16-8-7-15-13-5-1-3-11(13)9-20-10-12-4-2-6-14(12)17(16)18(15)20/h1-2,5-8,11-14H,3-4,9-10H2/t11-,12+,13-,14+/m0/s1
InChIKeySLLARZHOJDOKBL-RFQIPJPRSA-N
XLogP4.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.49
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 (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 with MolForge

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Related Compounds

9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 3616956
10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 3299296
8-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),3,11(15),12-tetraene
CID 15231978
4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione
CID 4606762
[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
(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
(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,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
[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
(3aR,8bR)-5-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran
CID 18601286
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Clc1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21.
What is the InChIKey of (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?
The InChIKey is SLLARZHOJDOKBL-RFQIPJPRSA-N. The full InChI is InChI=1S/C18H18ClN/c19-16-8-7-15-13-5-1-3-11(13)9-20-10-12-4-2-6-14(12)17(16)18(15)20/h1-2,5-8,11-14H,3-4,9-10H2/t11-,12+,13-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 283.80 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126340659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).