(1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene

C22H17ClN4 — CID 66555312

IUPAC(1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene
SMILESClc1ccc([C@H]2Nc3ccc4[nH]ncc4c3[C@@H]3Nc4ccccc4[C@H]23)cc1
InChIInChI=1S/C22H17ClN4/c23-13-7-5-12(6-8-13)21-20-14-3-1-2-4-16(14)25-22(20)19-15-11-24-27-17(15)9-10-18(19)26-21/h1-11,20-22,25-26H,(H,24,27)/t20-,21-,22+/m1/s1
InChIKeyQWNRJESWPNDTBK-VSKRKVRLSA-N
MW372.86 g/mol
LogP5.63
Rot. Bonds1

About (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene

(1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene (PubChem CID 66555312) has the molecular formula C22H17ClN4 and a molecular weight of 372.86 g/mol. Its IUPAC name is (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene.

Molecular Properties

Compound Name(1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene
PubChem CID66555312
Molecular FormulaC22H17ClN4
Molecular Weight372.86 g/mol
Exact Mass372.11
IUPAC Name(1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene
SMILESClc1ccc([C@H]2Nc3ccc4[nH]ncc4c3[C@@H]3Nc4ccccc4[C@H]23)cc1
InChIInChI=1S/C22H17ClN4/c23-13-7-5-12(6-8-13)21-20-14-3-1-2-4-16(14)25-22(20)19-15-11-24-27-17(15)9-10-18(19)26-21/h1-11,20-22,25-26H,(H,24,27)/t20-,21-,22+/m1/s1
InChIKeyQWNRJESWPNDTBK-VSKRKVRLSA-N
XLogP5.63
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene with MolForge

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Related Compounds

5-[(2S,6R,7R)-3,8,13,14-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1H-indazol-3-amine
CID 169279457
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392
4-(4-chlorophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 66849079
13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279463
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239337
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
CID 169279551
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267
(2R,13R,14S,16S,17R)-13-(2-amino-1,3-benzothiazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene-16,17-diol
CID 169279509

Frequently Asked Questions

What is the IUPAC name of (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene?
The IUPAC name of (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene (CID 66555312) is (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene.
What is the SMILES notation for (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene?
The canonical SMILES for (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene is Clc1ccc([C@H]2Nc3ccc4[nH]ncc4c3[C@@H]3Nc4ccccc4[C@H]23)cc1.
What is the InChIKey of (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene?
The InChIKey is QWNRJESWPNDTBK-VSKRKVRLSA-N. The full InChI is InChI=1S/C22H17ClN4/c23-13-7-5-12(6-8-13)21-20-14-3-1-2-4-16(14)25-22(20)19-15-11-24-27-17(15)9-10-18(19)26-21/h1-11,20-22,25-26H,(H,24,27)/t20-,21-,22+/m1/s1.
What are the key properties of (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene?
(1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene has a molecular weight of 372.86 g/mol, XLogP of 5.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,13R)-12-(4-chlorophenyl)-5,6,11,20-tetrazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-2(10),3(7),4,8,14,16,18-heptaene is sourced from PubChem (CID 66555312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).