(10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid

C32H30FN3O4 — CID 167149175

IUPAC(10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid
SMILESCCc1n[nH]c2c1-c1c(F)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)C/C=C\COC2
InChIInChI=1S/C32H30FN3O4/c1-2-25-29-26(35-34-25)19-39-17-6-5-16-36-30-23(14-15-24(33)28(29)30)22(31(36)32(37)38)12-8-18-40-27-13-7-10-20-9-3-4-11-21(20)27/h3-7,9-11,13-15H,2,8,12,16-19H2,1H3,(H,34,35)(H,37,38)/b6-5-
InChIKeyNEHZHVDBCGROHR-WAYWQWQTSA-N
MW539.61 g/mol
LogP6.68
Rot. Bonds7

About (10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid

(10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid (PubChem CID 167149175) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is (10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid.

Molecular Properties

Compound Name(10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid
PubChem CID167149175
Molecular FormulaC32H30FN3O4
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Name(10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid
SMILESCCc1n[nH]c2c1-c1c(F)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)C/C=C\COC2
InChIInChI=1S/C32H30FN3O4/c1-2-25-29-26(35-34-25)19-39-17-6-5-16-36-30-23(14-15-24(33)28(29)30)22(31(36)32(37)38)12-8-18-40-27-13-7-10-20-9-3-4-11-21(20)27/h3-7,9-11,13-15H,2,8,12,16-19H2,1H3,(H,34,35)(H,37,38)/b6-5-
InChIKeyNEHZHVDBCGROHR-WAYWQWQTSA-N
XLogP6.68
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 56.68
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid?
The IUPAC name of (10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid (CID 167149175) is (10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid.
What is the SMILES notation for (10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid?
The canonical SMILES for (10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid is CCc1n[nH]c2c1-c1c(F)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)C/C=C\COC2.
What is the InChIKey of (10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid?
The InChIKey is NEHZHVDBCGROHR-WAYWQWQTSA-N. The full InChI is InChI=1S/C32H30FN3O4/c1-2-25-29-26(35-34-25)19-39-17-6-5-16-36-30-23(14-15-24(33)28(29)30)22(31(36)32(37)38)12-8-18-40-27-13-7-10-20-9-3-4-11-21(20)27/h3-7,9-11,13-15H,2,8,12,16-19H2,1H3,(H,34,35)(H,37,38)/b6-5-.
What are the key properties of (10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid?
(10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid has a molecular weight of 539.61 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid is sourced from PubChem (CID 167149175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).