19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione

C23H19ClF2N4O3 — CID 135269349

IUPAC19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc1n2Cc2cccc(c2)C(F)(F)c2cc-1ccc2Cl
InChIInChI=1S/C23H19ClF2N4O3/c1-28-20-18(21(32)29(22(28)33)8-3-9-31)30-12-13-4-2-5-15(10-13)23(25,26)16-11-14(19(30)27-20)6-7-17(16)24/h2,4-7,10-11,31H,3,8-9,12H2,1H3
InChIKeyCBHLCRDPUQCZGV-UHFFFAOYSA-N
MW472.88 g/mol
LogP3.10
Rot. Bonds3

About 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione

19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione (PubChem CID 135269349) has the molecular formula C23H19ClF2N4O3 and a molecular weight of 472.88 g/mol. Its IUPAC name is 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione.

Molecular Properties

Compound Name19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione
PubChem CID135269349
Molecular FormulaC23H19ClF2N4O3
Molecular Weight472.88 g/mol
Exact Mass472.11
IUPAC Name19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc1n2Cc2cccc(c2)C(F)(F)c2cc-1ccc2Cl
InChIInChI=1S/C23H19ClF2N4O3/c1-28-20-18(21(32)29(22(28)33)8-3-9-31)30-12-13-4-2-5-15(10-13)23(25,26)16-11-14(19(30)27-20)6-7-17(16)24/h2,4-7,10-11,31H,3,8-9,12H2,1H3
InChIKeyCBHLCRDPUQCZGV-UHFFFAOYSA-N
XLogP3.10
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione 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

8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 158307494
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione
CID 90440884
9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41366273
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269276
9-(4-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151435
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
CID 90402663
1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 85473180
7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 158784847
7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159564569
7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
CID 130445861
8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 162570477

Frequently Asked Questions

What is the IUPAC name of 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione?
The IUPAC name of 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione (CID 135269349) is 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione.
What is the SMILES notation for 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione?
The canonical SMILES for 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc1n2Cc2cccc(c2)C(F)(F)c2cc-1ccc2Cl.
What is the InChIKey of 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione?
The InChIKey is CBHLCRDPUQCZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O3/c1-28-20-18(21(32)29(22(28)33)8-3-9-31)30-12-13-4-2-5-15(10-13)23(25,26)16-11-14(19(30)27-20)6-7-17(16)24/h2,4-7,10-11,31H,3,8-9,12H2,1H3.
What are the key properties of 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione?
19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione has a molecular weight of 472.88 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-17,17-difluoro-7-(3-hydroxypropyl)-5-methyl-3,5,7,10-tetrazapentacyclo[16.3.1.112,16.02,10.04,9]tricosa-1(22),2,4(9),12(23),13,15,18,20-octaene-6,8-dione is sourced from PubChem (CID 135269349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).