19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C33H34ClFN4O3 — CID 142591246

IUPAC19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)CN(C)CCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C33H34ClFN4O3/c1-20-29-27(36-38(20)3)19-37(2)15-4-5-16-39-31-25(13-14-26(34)30(29)31)24(32(39)33(40)41)9-7-17-42-28-10-6-8-21-18-22(35)11-12-23(21)28/h6,8,10-14,18H,4-5,7,9,15-17,19H2,1-3H3,(H,40,41)
InChIKeyOGHDOPFGJXKBFT-UHFFFAOYSA-N
MW589.11 g/mol
LogP7.23
Rot. Bonds6

About 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591246) has the molecular formula C33H34ClFN4O3 and a molecular weight of 589.11 g/mol. Its IUPAC name is 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID142591246
Molecular FormulaC33H34ClFN4O3
Molecular Weight589.11 g/mol
Exact Mass588.23
IUPAC Name19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)CN(C)CCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C33H34ClFN4O3/c1-20-29-27(36-38(20)3)19-37(2)15-4-5-16-39-31-25(13-14-26(34)30(29)31)24(32(39)33(40)41)9-7-17-42-28-10-6-8-21-18-22(35)11-12-23(21)28/h6,8,10-14,18H,4-5,7,9,15-17,19H2,1-3H3,(H,40,41)
InChIKeyOGHDOPFGJXKBFT-UHFFFAOYSA-N
XLogP7.23
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.11
LogP ≤ 57.23
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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 142591246) is 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is Cc1c2c(nn1C)CN(C)CCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is OGHDOPFGJXKBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4O3/c1-20-29-27(36-38(20)3)19-37(2)15-4-5-16-39-31-25(13-14-26(34)30(29)31)24(32(39)33(40)41)9-7-17-42-28-10-6-8-21-18-22(35)11-12-23(21)28/h6,8,10-14,18H,4-5,7,9,15-17,19H2,1-3H3,(H,40,41).
What are the key properties of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[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 589.11 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[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 142591246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).