(9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one

C19H12ClFN2O4 — CID 95861282

IUPAC(9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one
SMILESCc1nc2c(c(=O)[nH]1)[C@@H](c1c(F)cccc1Cl)c1cc3c(cc1O2)OCO3
InChIInChI=1S/C19H12ClFN2O4/c1-8-22-18(24)17-15(16-10(20)3-2-4-11(16)21)9-5-13-14(26-7-25-13)6-12(9)27-19(17)23-8/h2-6,15H,7H2,1H3,(H,22,23,24)/t15-/m1/s1
InChIKeyCRXVQUGMZZRQGZ-OAHLLOKOSA-N
MW386.77 g/mol
LogP3.89
Rot. Bonds1

About (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one

(9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one (PubChem CID 95861282) has the molecular formula C19H12ClFN2O4 and a molecular weight of 386.77 g/mol. Its IUPAC name is (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one.

Molecular Properties

Compound Name(9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one
PubChem CID95861282
Molecular FormulaC19H12ClFN2O4
Molecular Weight386.77 g/mol
Exact Mass386.05
IUPAC Name(9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one
SMILESCc1nc2c(c(=O)[nH]1)[C@@H](c1c(F)cccc1Cl)c1cc3c(cc1O2)OCO3
InChIInChI=1S/C19H12ClFN2O4/c1-8-22-18(24)17-15(16-10(20)3-2-4-11(16)21)9-5-13-14(26-7-25-13)6-12(9)27-19(17)23-8/h2-6,15H,7H2,1H3,(H,22,23,24)/t15-/m1/s1
InChIKeyCRXVQUGMZZRQGZ-OAHLLOKOSA-N
XLogP3.89
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one?
The IUPAC name of (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one (CID 95861282) is (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one.
What is the SMILES notation for (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one?
The canonical SMILES for (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one is Cc1nc2c(c(=O)[nH]1)[C@@H](c1c(F)cccc1Cl)c1cc3c(cc1O2)OCO3.
What is the InChIKey of (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one?
The InChIKey is CRXVQUGMZZRQGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H12ClFN2O4/c1-8-22-18(24)17-15(16-10(20)3-2-4-11(16)21)9-5-13-14(26-7-25-13)6-12(9)27-19(17)23-8/h2-6,15H,7H2,1H3,(H,22,23,24)/t15-/m1/s1.
What are the key properties of (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one?
(9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one has a molecular weight of 386.77 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one is sourced from PubChem (CID 95861282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).