12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene

C22H12ClNO — CID 126656053

IUPAC12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene
SMILESClc1cc2c3ccccc3oc2c2[nH]c3c4ccccc4ccc3c12
InChIInChI=1S/C22H12ClNO/c23-17-11-16-14-7-3-4-8-18(14)25-22(16)21-19(17)15-10-9-12-5-1-2-6-13(12)20(15)24-21/h1-11,24H
InChIKeyKLOMOKYCPYGDTO-UHFFFAOYSA-N
MW341.80 g/mol
LogP7.03
Rot. Bonds

About 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene

12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene (PubChem CID 126656053) has the molecular formula C22H12ClNO and a molecular weight of 341.80 g/mol. Its IUPAC name is 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene
PubChem CID126656053
Molecular FormulaC22H12ClNO
Molecular Weight341.80 g/mol
Exact Mass341.06
IUPAC Name12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene
SMILESClc1cc2c3ccccc3oc2c2[nH]c3c4ccccc4ccc3c12
InChIInChI=1S/C22H12ClNO/c23-17-11-16-14-7-3-4-8-18(14)25-22(16)21-19(17)15-10-9-12-5-1-2-6-13(12)20(15)24-21/h1-11,24H
InChIKeyKLOMOKYCPYGDTO-UHFFFAOYSA-N
XLogP7.03
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.80
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 131979422
5-chloronaphtho[1,2-b][1]benzofuran
CID 163580167
10-(3-dibenzofuran-1-ylphenyl)-11H-benzo[a]carbazole
CID 142569588
10-[3-(3-dibenzofuran-1-ylphenyl)phenyl]-11H-benzo[a]carbazole
CID 142569615
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene
CID 175582575
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 149000939
3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 90219451
8-(3-dibenzofuran-4-ylphenyl)-7H-benzo[c]carbazole
CID 145419361
4-chlorodibenzofuran-2-ol
CID 170647423
24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1,3,5,7,9,11,13,15,17(25),18,20,22-dodecaen-13-amine
CID 45276365
N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-12-amine
CID 170779319
16-oxaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 118131021

Frequently Asked Questions

What is the IUPAC name of 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene?
The IUPAC name of 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene (CID 126656053) is 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene?
The canonical SMILES for 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene is Clc1cc2c3ccccc3oc2c2[nH]c3c4ccccc4ccc3c12.
What is the InChIKey of 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene?
The InChIKey is KLOMOKYCPYGDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClNO/c23-17-11-16-14-7-3-4-8-18(14)25-22(16)21-19(17)15-10-9-12-5-1-2-6-13(12)20(15)24-21/h1-11,24H.
What are the key properties of 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene?
12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene has a molecular weight of 341.80 g/mol, XLogP of 7.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-3-oxa-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1,4,6,8,10,12,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 126656053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).