19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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

C31H29ClFN3O4 — CID 142591079

IUPAC19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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
SMILESCc1[nH]nc2c1-c1c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)O)n(c13)CCCCOC2
InChIInChI=1S/C31H29ClFN3O4/c1-18-27-25(35-34-18)17-39-14-3-2-13-36-29-23(11-12-24(32)28(27)29)22(30(36)31(37)38)7-5-15-40-26-8-4-6-19-16-20(33)9-10-21(19)26/h4,6,8-12,16H,2-3,5,7,13-15,17H2,1H3,(H,34,35)(H,37,38)
InChIKeyFZKJBLJEXASDNO-UHFFFAOYSA-N
MW562.04 g/mol
LogP7.31
Rot. Bonds6

About 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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 142591079) has the molecular formula C31H29ClFN3O4 and a molecular weight of 562.04 g/mol. Its IUPAC name is 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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 CID142591079
Molecular FormulaC31H29ClFN3O4
Molecular Weight562.04 g/mol
Exact Mass561.18
IUPAC Name19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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
SMILESCc1[nH]nc2c1-c1c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)O)n(c13)CCCCOC2
InChIInChI=1S/C31H29ClFN3O4/c1-18-27-25(35-34-18)17-39-14-3-2-13-36-29-23(11-12-24(32)28(27)29)22(30(36)31(37)38)7-5-15-40-26-8-4-6-19-16-20(33)9-10-21(19)26/h4,6,8-12,16H,2-3,5,7,13-15,17H2,1H3,(H,34,35)(H,37,38)
InChIKeyFZKJBLJEXASDNO-UHFFFAOYSA-N
XLogP7.31
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.04
LogP ≤ 57.31
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-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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 142591079) is 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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 Cc1[nH]nc2c1-c1c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)O)n(c13)CCCCOC2.
What is the InChIKey of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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 FZKJBLJEXASDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O4/c1-18-27-25(35-34-18)17-39-14-3-2-13-36-29-23(11-12-24(32)28(27)29)22(30(36)31(37)38)7-5-15-40-26-8-4-6-19-16-20(33)9-10-21(19)26/h4,6,8-12,16H,2-3,5,7,13-15,17H2,1H3,(H,34,35)(H,37,38).
What are the key properties of 19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-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 562.04 g/mol, XLogP of 7.31, 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-methyl-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 142591079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).