2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol

C21H19ClFN3O2 — CID 138678833

IUPAC2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol
SMILESCc1c(-c2c(O)cccc2F)c(Cl)cc2c3c(cnc12)OC[C@H]1CNCCN31
InChIInChI=1S/C21H19ClFN3O2/c1-11-18(19-15(23)3-2-4-16(19)27)14(22)7-13-20(11)25-9-17-21(13)26-6-5-24-8-12(26)10-28-17/h2-4,7,9,12,24,27H,5-6,8,10H2,1H3/t12-/m1/s1
InChIKeyHYCGALXVGZKPDR-GFCCVEGCSA-N
MW399.85 g/mol
LogP3.88
Rot. Bonds1

About 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol

2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol (PubChem CID 138678833) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol
PubChem CID138678833
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol
SMILESCc1c(-c2c(O)cccc2F)c(Cl)cc2c3c(cnc12)OC[C@H]1CNCCN31
InChIInChI=1S/C21H19ClFN3O2/c1-11-18(19-15(23)3-2-4-16(19)27)14(22)7-13-20(11)25-9-17-21(13)26-6-5-24-8-12(26)10-28-17/h2-4,7,9,12,24,27H,5-6,8,10H2,1H3/t12-/m1/s1
InChIKeyHYCGALXVGZKPDR-GFCCVEGCSA-N
XLogP3.88
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol?
The IUPAC name of 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol (CID 138678833) is 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol.
What is the SMILES notation for 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol?
The canonical SMILES for 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol is Cc1c(-c2c(O)cccc2F)c(Cl)cc2c3c(cnc12)OC[C@H]1CNCCN31.
What is the InChIKey of 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol?
The InChIKey is HYCGALXVGZKPDR-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-11-18(19-15(23)3-2-4-16(19)27)14(22)7-13-20(11)25-9-17-21(13)26-6-5-24-8-12(26)10-28-17/h2-4,7,9,12,24,27H,5-6,8,10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol?
2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol has a molecular weight of 399.85 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-16-chloro-14-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-15-yl]-3-fluorophenol is sourced from PubChem (CID 138678833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).