(4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one

C20H23F2N7O — CID 154966431

IUPAC(4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one
SMILESC[C@H]1CCC2=NC=C(F)CC2[C@H]2C[C@H](F)CN2c2ccn3nc(N)c(c3n2)C(=O)N1
InChIInChI=1S/C20H23F2N7O/c1-10-2-3-14-13(6-11(21)8-24-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(18(23)27-29)20(30)25-10/h4-5,8,10,12-13,15H,2-3,6-7,9H2,1H3,(H2,23,27)(H,25,30)/t10-,12-,13?,15+/m0/s1
InChIKeyAASYVWVINQKCRG-SAYORJPKSA-N
MW415.45 g/mol
LogP2.41
Rot. Bonds

About (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one

(4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one (PubChem CID 154966431) has the molecular formula C20H23F2N7O and a molecular weight of 415.45 g/mol. Its IUPAC name is (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one.

Molecular Properties

Compound Name(4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one
PubChem CID154966431
Molecular FormulaC20H23F2N7O
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name(4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one
SMILESC[C@H]1CCC2=NC=C(F)CC2[C@H]2C[C@H](F)CN2c2ccn3nc(N)c(c3n2)C(=O)N1
InChIInChI=1S/C20H23F2N7O/c1-10-2-3-14-13(6-11(21)8-24-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(18(23)27-29)20(30)25-10/h4-5,8,10,12-13,15H,2-3,6-7,9H2,1H3,(H2,23,27)(H,25,30)/t10-,12-,13?,15+/m0/s1
InChIKeyAASYVWVINQKCRG-SAYORJPKSA-N
XLogP2.41
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one?
The IUPAC name of (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one (CID 154966431) is (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one.
What is the SMILES notation for (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one?
The canonical SMILES for (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one is C[C@H]1CCC2=NC=C(F)CC2[C@H]2C[C@H](F)CN2c2ccn3nc(N)c(c3n2)C(=O)N1.
What is the InChIKey of (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one?
The InChIKey is AASYVWVINQKCRG-SAYORJPKSA-N. The full InChI is InChI=1S/C20H23F2N7O/c1-10-2-3-14-13(6-11(21)8-24-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(18(23)27-29)20(30)25-10/h4-5,8,10,12-13,15H,2-3,6-7,9H2,1H3,(H2,23,27)(H,25,30)/t10-,12-,13?,15+/m0/s1.
What are the key properties of (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one?
(4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one has a molecular weight of 415.45 g/mol, XLogP of 2.41, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one is sourced from PubChem (CID 154966431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).