19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

C21H11ClN2 — CID 170684922

IUPAC19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
SMILESClc1cc2ccnc3c4cccc5c6ccccc6n(c(c1)c23)c54
InChIInChI=1S/C21H11ClN2/c22-13-10-12-8-9-23-20-16-6-3-5-15-14-4-1-2-7-17(14)24(21(15)16)18(11-13)19(12)20/h1-11H
InChIKeyNQZSJVJVYPZDMI-UHFFFAOYSA-N
MW326.79 g/mol
LogP6.04
Rot. Bonds

About 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170684922) has the molecular formula C21H11ClN2 and a molecular weight of 326.79 g/mol. Its IUPAC name is 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

Compound Name19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
PubChem CID170684922
Molecular FormulaC21H11ClN2
Molecular Weight326.79 g/mol
Exact Mass326.06
IUPAC Name19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
SMILESClc1cc2ccnc3c4cccc5c6ccccc6n(c(c1)c23)c54
InChIInChI=1S/C21H11ClN2/c22-13-10-12-8-9-23-20-16-6-3-5-15-14-4-1-2-7-17(14)24(21(15)16)18(11-13)19(12)20/h1-11H
InChIKeyNQZSJVJVYPZDMI-UHFFFAOYSA-N
XLogP6.04
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.79
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
CID 176764988
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
5-chloro-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 130456935
5-chloro-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2(7),3,5,9,11,13,16,18,20,22(30),23,25(29),26-tetradecaene
CID 154967711
18-tert-butyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
CID 169015236
1,4,18,21,30,33-hexazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5,7,9,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41,43,45-tricosaene
CID 170534675
14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene
CID 177294239
4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene
CID 176812500
6-chloro-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 166692123
9-chloro-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene
CID 142732588
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
5,23-bis(2,2-dimethylpropyl)-1,18-diazaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene
CID 166029372

Frequently Asked Questions

What is the IUPAC name of 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?
The IUPAC name of 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170684922) is 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.
What is the SMILES notation for 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?
The canonical SMILES for 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is Clc1cc2ccnc3c4cccc5c6ccccc6n(c(c1)c23)c54.
What is the InChIKey of 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?
The InChIKey is NQZSJVJVYPZDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClN2/c22-13-10-12-8-9-23-20-16-6-3-5-15-14-4-1-2-7-17(14)24(21(15)16)18(11-13)19(12)20/h1-11H.
What are the key properties of 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?
19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 326.79 g/mol, XLogP of 6.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170684922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).