3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen

C22H18FN3O2S — CID 143651664

IUPAC3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen
SMILESCOc1ccc2c(c1)-c1sc(NC(=O)c3ccncc3F)nc1CCC1=C2C=C1.[H][H]
InChIInChI=1S/C22H16FN3O2S.H2/c1-28-13-4-6-15-14-5-2-12(14)3-7-19-20(17(15)10-13)29-22(25-19)26-21(27)16-8-9-24-11-18(16)23;/h2,4-6,8-11H,3,7H2,1H3,(H,25,26,27);1H
InChIKeyOZGHDYWLVZBJHT-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.12
Rot. Bonds3

About 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen

3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen (PubChem CID 143651664) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen
PubChem CID143651664
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen
SMILESCOc1ccc2c(c1)-c1sc(NC(=O)c3ccncc3F)nc1CCC1=C2C=C1.[H][H]
InChIInChI=1S/C22H16FN3O2S.H2/c1-28-13-4-6-15-14-5-2-12(14)3-7-19-20(17(15)10-13)29-22(25-19)26-21(27)16-8-9-24-11-18(16)23;/h2,4-6,8-11H,3,7H2,1H3,(H,25,26,27);1H
InChIKeyOZGHDYWLVZBJHT-UHFFFAOYSA-N
XLogP5.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen?
The IUPAC name of 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen (CID 143651664) is 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen.
What is the SMILES notation for 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen?
The canonical SMILES for 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen is COc1ccc2c(c1)-c1sc(NC(=O)c3ccncc3F)nc1CCC1=C2C=C1.[H][H].
What is the InChIKey of 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen?
The InChIKey is OZGHDYWLVZBJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S.H2/c1-28-13-4-6-15-14-5-2-12(14)3-7-19-20(17(15)10-13)29-22(25-19)26-21(27)16-8-9-24-11-18(16)23;/h2,4-6,8-11H,3,7H2,1H3,(H,25,26,27);1H.
What are the key properties of 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen?
3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen has a molecular weight of 407.47 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(15-methoxy-11-thia-9-azatetracyclo[11.4.0.02,5.08,12]heptadeca-1(13),2(5),3,8(12),9,14,16-heptaen-10-yl)pyridine-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 143651664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).