(1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one

C25H20Cl2N2O — CID 164683239

IUPAC(1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one
SMILESCc1ccc2c(c1)[C@H]1c3ccccc3C[C@H]1[C@H]1c3cc(Cl)cc(Cl)c3N(C)C(=O)N21
InChIInChI=1S/C25H20Cl2N2O/c1-13-7-8-21-17(9-13)22-16-6-4-3-5-14(16)10-18(22)23-19-11-15(26)12-20(27)24(19)28(2)25(30)29(21)23/h3-9,11-12,18,22-23H,10H2,1-2H3/t18-,22-,23+/m1/s1
InChIKeyURFYVDJPXIQMKC-YSZBQJHXSA-N
MW435.35 g/mol
LogP6.74
Rot. Bonds

About (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one

(1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one (PubChem CID 164683239) has the molecular formula C25H20Cl2N2O and a molecular weight of 435.35 g/mol. Its IUPAC name is (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one.

Molecular Properties

Compound Name(1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one
PubChem CID164683239
Molecular FormulaC25H20Cl2N2O
Molecular Weight435.35 g/mol
Exact Mass434.10
IUPAC Name(1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one
SMILESCc1ccc2c(c1)[C@H]1c3ccccc3C[C@H]1[C@H]1c3cc(Cl)cc(Cl)c3N(C)C(=O)N21
InChIInChI=1S/C25H20Cl2N2O/c1-13-7-8-21-17(9-13)22-16-6-4-3-5-14(16)10-18(22)23-19-11-15(26)12-20(27)24(19)28(2)25(30)29(21)23/h3-9,11-12,18,22-23H,10H2,1-2H3/t18-,22-,23+/m1/s1
InChIKeyURFYVDJPXIQMKC-YSZBQJHXSA-N
XLogP6.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one 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

(4bS,9bR)-5,8-dimethyl-9b,10-dihydro-4bH-indeno[1,2-b]indole
CID 57298321
2-methyl-5-methylsulfanyl-6,10b-dihydro-5aH-indeno[2,1-b]indole
CID 167260143
2-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 106509864
4-(2-methyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)benzoic acid
CID 58190109
(4R)-4-(2-chlorophenyl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
CID 878755
(4bR,10S,10aS)-5-methyl-10-phenyl-4b,10,10a,11-tetrahydroindeno[1,2-b]quinoline
CID 164681332
8-methyl-5-(4-propylheptyl)-9b,10-dihydro-4bH-indeno[1,2-b]indole
CID 139339685
4-(2-aminoethyl)-1,6-dimethyl-3,4-dihydroquinolin-2-one
CID 84622894
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4-dichlorophenyl)methanone
CID 66396102
[(6R,6aS,11bS)-2-chloro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-phenylmethanone
CID 164676978
1-(2-chloro-6-methylphenyl)-3H-indol-2-one
CID 70610561
3,5-dichloro-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)aniline
CID 106890411

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one?
The IUPAC name of (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one (CID 164683239) is (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one.
What is the SMILES notation for (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one?
The canonical SMILES for (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one is Cc1ccc2c(c1)[C@H]1c3ccccc3C[C@H]1[C@H]1c3cc(Cl)cc(Cl)c3N(C)C(=O)N21.
What is the InChIKey of (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one?
The InChIKey is URFYVDJPXIQMKC-YSZBQJHXSA-N. The full InChI is InChI=1S/C25H20Cl2N2O/c1-13-7-8-21-17(9-13)22-16-6-4-3-5-14(16)10-18(22)23-19-11-15(26)12-20(27)24(19)28(2)25(30)29(21)23/h3-9,11-12,18,22-23H,10H2,1-2H3/t18-,22-,23+/m1/s1.
What are the key properties of (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one?
(1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one has a molecular weight of 435.35 g/mol, XLogP of 6.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R)-21,23-dichloro-13,19-dimethyl-17,19-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-4,6,8,11(16),12,14,20(25),21,23-nonaen-18-one is sourced from PubChem (CID 164683239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).