19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C32H30ClF2N3O4 — CID 142591179

IUPAC19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)COCC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C32H30ClF2N3O4/c1-19-27-25(36-37(19)2)17-41-18-32(34,35)14-15-38-29-23(12-13-24(33)28(27)29)22(30(38)31(39)40)10-6-16-42-26-11-5-8-20-7-3-4-9-21(20)26/h3-5,7-9,11-13H,6,10,14-18H2,1-2H3,(H,39,40)
InChIKeyBGHOHGRGKVVKET-UHFFFAOYSA-N
MW594.06 g/mol
LogP7.42
Rot. Bonds6

About 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591179) has the molecular formula C32H30ClF2N3O4 and a molecular weight of 594.06 g/mol. Its IUPAC name is 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID142591179
Molecular FormulaC32H30ClF2N3O4
Molecular Weight594.06 g/mol
Exact Mass593.19
IUPAC Name19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)COCC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C32H30ClF2N3O4/c1-19-27-25(36-37(19)2)17-41-18-32(34,35)14-15-38-29-23(12-13-24(33)28(27)29)22(30(38)31(39)40)10-6-16-42-26-11-5-8-20-7-3-4-9-21(20)26/h3-5,7-9,11-13H,6,10,14-18H2,1-2H3,(H,39,40)
InChIKeyBGHOHGRGKVVKET-UHFFFAOYSA-N
XLogP7.42
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.06
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid 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

17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14,7.011,15.016,21.020,24.030,35)octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
CID 131634760
A-1210477
CID 66575373
7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487978
US11440923, Example 47
CID 142591867
7-(1,5-dimethyl-3-(phenoxymethyl)-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 68941543
Mcl1-IN-9
CID 118406988
7-(3-((3-acetylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487966
7-(3-((3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487974
7-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487976
7-(3-((3-acetyl-4-boronophenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487977
7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487984
US10533010, Example I-154
CID 118394779

Frequently Asked Questions

What is the IUPAC name of 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The IUPAC name of 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 142591179) is 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.
What is the SMILES notation for 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The canonical SMILES for 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is Cc1c2c(nn1C)COCC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is BGHOHGRGKVVKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N3O4/c1-19-27-25(36-37(19)2)17-41-18-32(34,35)14-15-38-29-23(12-13-24(33)28(27)29)22(30(38)31(39)40)10-6-16-42-26-11-5-8-20-7-3-4-9-21(20)26/h3-5,7-9,11-13H,6,10,14-18H2,1-2H3,(H,39,40).
What are the key properties of 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 594.06 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-10,10-difluoro-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 142591179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).