(1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene

C19H19ClN4 — CID 163490615

IUPAC(1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene
SMILESCN1CCc2cc(Cl)c3n[nH]nc3c2[C@H]2c3ccccc3CCC21
InChIInChI=1S/C19H19ClN4/c1-24-9-8-12-10-14(20)18-19(22-23-21-18)16(12)17-13-5-3-2-4-11(13)6-7-15(17)24/h2-5,10,15,17H,6-9H2,1H3,(H,21,22,23)/t15?,17-/m0/s1
InChIKeyCMHKHJYNAXWHIA-LWKPJOBUSA-N
MW338.84 g/mol
LogP3.55
Rot. Bonds

About (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene

(1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene (PubChem CID 163490615) has the molecular formula C19H19ClN4 and a molecular weight of 338.84 g/mol. Its IUPAC name is (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene.

Molecular Properties

Compound Name(1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene
PubChem CID163490615
Molecular FormulaC19H19ClN4
Molecular Weight338.84 g/mol
Exact Mass338.13
IUPAC Name(1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene
SMILESCN1CCc2cc(Cl)c3n[nH]nc3c2[C@H]2c3ccccc3CCC21
InChIInChI=1S/C19H19ClN4/c1-24-9-8-12-10-14(20)18-19(22-23-21-18)16(12)17-13-5-3-2-4-11(13)6-7-15(17)24/h2-5,10,15,17H,6-9H2,1H3,(H,21,22,23)/t15?,17-/m0/s1
InChIKeyCMHKHJYNAXWHIA-LWKPJOBUSA-N
XLogP3.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene with MolForge

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Related Compounds

(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene
CID 11464139
(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;hydrochloride
CID 135797830
(6aS,13bR)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-11,12-diamine
CID 11346901
bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole
CID 159472445
(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol
CID 67852310
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 75180270
(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 71026253
(6aS)-2-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 89200446
(6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 11474195
(6aS)-11-chloro-12-ethoxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-amine;ethane
CID 143031080
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile
CID 71026295

Frequently Asked Questions

What is the IUPAC name of (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene?
The IUPAC name of (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene (CID 163490615) is (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene.
What is the SMILES notation for (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene?
The canonical SMILES for (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene is CN1CCc2cc(Cl)c3n[nH]nc3c2[C@H]2c3ccccc3CCC21.
What is the InChIKey of (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene?
The InChIKey is CMHKHJYNAXWHIA-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H19ClN4/c1-24-9-8-12-10-14(20)18-19(22-23-21-18)16(12)17-13-5-3-2-4-11(13)6-7-15(17)24/h2-5,10,15,17H,6-9H2,1H3,(H,21,22,23)/t15?,17-/m0/s1.
What are the key properties of (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene?
(1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene has a molecular weight of 338.84 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-chloro-13-methyl-4,5,6,13-tetrazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2(10),3,6,8,17,19,21-heptaene is sourced from PubChem (CID 163490615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).