(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13-oxa-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

C19H17F4N7O2 — CID 154966403

IUPAC(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13-oxa-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)NCC(F)(F)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31
InChIInChI=1S/C19H17F4N7O2/c20-9-3-11-12-4-10(21)6-29(12)13-1-2-30-16(27-13)14(15(24)28-30)17(31)26-7-19(22,23)8-32-18(11)25-5-9/h1-3,5,10,12H,4,6-8H2,(H2,24,28)(H,26,31)/t10-,12+/m0/s1
InChIKeyHVVZYOAZZWHYBG-CMPLNLGQSA-N
MW451.38 g/mol
LogP1.89
Rot. Bonds

About (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13-oxa-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-oxa-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 154966403) has the molecular formula C19H17F4N7O2 and a molecular weight of 451.38 g/mol. Its IUPAC name is (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13-oxa-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-oxa-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 CID154966403
Molecular FormulaC19H17F4N7O2
Molecular Weight451.38 g/mol
Exact Mass451.14
IUPAC Name(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13-oxa-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)NCC(F)(F)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31
InChIInChI=1S/C19H17F4N7O2/c20-9-3-11-12-4-10(21)6-29(12)13-1-2-30-16(27-13)14(15(24)28-30)17(31)26-7-19(22,23)8-32-18(11)25-5-9/h1-3,5,10,12H,4,6-8H2,(H2,24,28)(H,26,31)/t10-,12+/m0/s1
InChIKeyHVVZYOAZZWHYBG-CMPLNLGQSA-N
XLogP1.89
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13-oxa-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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13-oxa-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-oxa-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 154966403) is (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13-oxa-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-oxa-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-oxa-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)NCC(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-oxa-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 HVVZYOAZZWHYBG-CMPLNLGQSA-N. The full InChI is InChI=1S/C19H17F4N7O2/c20-9-3-11-12-4-10(21)6-29(12)13-1-2-30-16(27-13)14(15(24)28-30)17(31)26-7-19(22,23)8-32-18(11)25-5-9/h1-3,5,10,12H,4,6-8H2,(H2,24,28)(H,26,31)/t10-,12+/m0/s1.
What are the key properties of (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13-oxa-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-oxa-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 451.38 g/mol, XLogP of 1.89, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-20-amino-4,9,15,15-tetrafluoro-13-oxa-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 154966403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).