(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one

C18H15F4N7O3 — CID 155117165

IUPAC(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
SMILESNc1nn2ccc3nc2c1C(=O)NOC(F)(F)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31
InChIInChI=1S/C18H15F4N7O3/c19-8-3-10-11-4-9(20)6-28(11)12-1-2-29-15(25-12)13(14(23)26-29)16(30)27-32-18(21,22)7-31-17(10)24-5-8/h1-3,5,9,11H,4,6-7H2,(H2,23,26)(H,27,30)/t9-,11+/m0/s1
InChIKeyCRSMUBHUFBQMNF-GXSJLCMTSA-N
MW453.36 g/mol
LogP1.78
Rot. Bonds

About (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one

(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one (PubChem CID 155117165) has the molecular formula C18H15F4N7O3 and a molecular weight of 453.36 g/mol. Its IUPAC name is (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one.

Molecular Properties

Compound Name(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
PubChem CID155117165
Molecular FormulaC18H15F4N7O3
Molecular Weight453.36 g/mol
Exact Mass453.12
IUPAC Name(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
SMILESNc1nn2ccc3nc2c1C(=O)NOC(F)(F)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31
InChIInChI=1S/C18H15F4N7O3/c19-8-3-10-11-4-9(20)6-28(11)12-1-2-29-15(25-12)13(14(23)26-29)16(30)27-32-18(21,22)7-31-17(10)24-5-8/h1-3,5,9,11H,4,6-7H2,(H2,23,26)(H,27,30)/t9-,11+/m0/s1
InChIKeyCRSMUBHUFBQMNF-GXSJLCMTSA-N
XLogP1.78
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 166635163
CID 166635163
CID 70170020
CID 70170020
CID 86691719
CID 86691719
CID 86691720
CID 86691720
CID 137548209
CID 137548209
CID 137548233
CID 137548233
CID 137548234
CID 137548234
CID 137548236
CID 137548236
CID 137548340
CID 137548340
CID 137548744
CID 137548744
CID 137548746
CID 137548746
CID 137548747
CID 137548747

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The IUPAC name of (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one (CID 155117165) is (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one.
What is the SMILES notation for (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The canonical SMILES for (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one is Nc1nn2ccc3nc2c1C(=O)NOC(F)(F)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31.
What is the InChIKey of (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The InChIKey is CRSMUBHUFBQMNF-GXSJLCMTSA-N. The full InChI is InChI=1S/C18H15F4N7O3/c19-8-3-10-11-4-9(20)6-28(11)12-1-2-29-15(25-12)13(14(23)26-29)16(30)27-32-18(21,22)7-31-17(10)24-5-8/h1-3,5,9,11H,4,6-7H2,(H2,23,26)(H,27,30)/t9-,11+/m0/s1.
What are the key properties of (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one has a molecular weight of 453.36 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one is sourced from PubChem (CID 155117165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).