(2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one

C19H13F2N3O3 — CID 126717558

IUPAC(2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one
SMILESC[C@H]1COc2c(-c3cc(F)c(N)cc3F)ccc3c4ocnc4c(=O)n1c23
InChIInChI=1S/C19H13F2N3O3/c1-8-6-26-18-9(11-4-13(21)14(22)5-12(11)20)2-3-10-16(18)24(8)19(25)15-17(10)27-7-23-15/h2-5,7-8H,6,22H2,1H3/t8-/m0/s1
InChIKeyDVXGSHBZGLIROV-QMMMGPOBSA-N
MW369.33 g/mol
LogP3.62
Rot. Bonds1

About (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one

(2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one (PubChem CID 126717558) has the molecular formula C19H13F2N3O3 and a molecular weight of 369.33 g/mol. Its IUPAC name is (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one.

Molecular Properties

Compound Name(2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one
PubChem CID126717558
Molecular FormulaC19H13F2N3O3
Molecular Weight369.33 g/mol
Exact Mass369.09
IUPAC Name(2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one
SMILESC[C@H]1COc2c(-c3cc(F)c(N)cc3F)ccc3c4ocnc4c(=O)n1c23
InChIInChI=1S/C19H13F2N3O3/c1-8-6-26-18-9(11-4-13(21)14(22)5-12(11)20)2-3-10-16(18)24(8)19(25)15-17(10)27-7-23-15/h2-5,7-8H,6,22H2,1H3/t8-/m0/s1
InChIKeyDVXGSHBZGLIROV-QMMMGPOBSA-N
XLogP3.62
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one?
The IUPAC name of (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one (CID 126717558) is (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one.
What is the SMILES notation for (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one?
The canonical SMILES for (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one is C[C@H]1COc2c(-c3cc(F)c(N)cc3F)ccc3c4ocnc4c(=O)n1c23.
What is the InChIKey of (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one?
The InChIKey is DVXGSHBZGLIROV-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H13F2N3O3/c1-8-6-26-18-9(11-4-13(21)14(22)5-12(11)20)2-3-10-16(18)24(8)19(25)15-17(10)27-7-23-15/h2-5,7-8H,6,22H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one?
(2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one has a molecular weight of 369.33 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one is sourced from PubChem (CID 126717558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).