19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,8-dimethyl-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

C32H32ClFN4O3 — CID 142591090

IUPAC19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,8-dimethyl-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
SMILESCc1[nH]nc2c1-c1c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)O)n(c13)CCCCN(C)C2
InChIInChI=1S/C32H32ClFN4O3/c1-19-28-26(36-35-19)18-37(2)14-3-4-15-38-30-24(12-13-25(33)29(28)30)23(31(38)32(39)40)8-6-16-41-27-9-5-7-20-17-21(34)10-11-22(20)27/h5,7,9-13,17H,3-4,6,8,14-16,18H2,1-2H3,(H,35,36)(H,39,40)
InChIKeyMCNVWPUURUOIIZ-UHFFFAOYSA-N
MW575.08 g/mol
LogP7.22
Rot. Bonds6

About 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,8-dimethyl-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]-3,8-dimethyl-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 142591090) has the molecular formula C32H32ClFN4O3 and a molecular weight of 575.08 g/mol. Its IUPAC name is 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,8-dimethyl-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]-3,8-dimethyl-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 CID142591090
Molecular FormulaC32H32ClFN4O3
Molecular Weight575.08 g/mol
Exact Mass574.21
IUPAC Name19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,8-dimethyl-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
SMILESCc1[nH]nc2c1-c1c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)O)n(c13)CCCCN(C)C2
InChIInChI=1S/C32H32ClFN4O3/c1-19-28-26(36-35-19)18-37(2)14-3-4-15-38-30-24(12-13-25(33)29(28)30)23(31(38)32(39)40)8-6-16-41-27-9-5-7-20-17-21(34)10-11-22(20)27/h5,7,9-13,17H,3-4,6,8,14-16,18H2,1-2H3,(H,35,36)(H,39,40)
InChIKeyMCNVWPUURUOIIZ-UHFFFAOYSA-N
XLogP7.22
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.08
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,8-dimethyl-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]-3,8-dimethyl-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 142591090) is 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,8-dimethyl-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]-3,8-dimethyl-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]-3,8-dimethyl-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 Cc1[nH]nc2c1-c1c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)O)n(c13)CCCCN(C)C2.
What is the InChIKey of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,8-dimethyl-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 MCNVWPUURUOIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O3/c1-19-28-26(36-35-19)18-37(2)14-3-4-15-38-30-24(12-13-25(33)29(28)30)23(31(38)32(39)40)8-6-16-41-27-9-5-7-20-17-21(34)10-11-22(20)27/h5,7,9-13,17H,3-4,6,8,14-16,18H2,1-2H3,(H,35,36)(H,39,40).
What are the key properties of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,8-dimethyl-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]-3,8-dimethyl-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 575.08 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,8-dimethyl-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 142591090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).