(4R)-20-amino-4,9-difluoro-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

C19H19F2N7O2 — CID 155117172

IUPAC(4R)-20-amino-4,9-difluoro-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)NCCCOc1ncc(F)cc1C1C[C@@H](F)CN31
InChIInChI=1S/C19H19F2N7O2/c20-10-6-12-13-7-11(21)9-27(13)14-2-4-28-17(25-14)15(16(22)26-28)18(29)23-3-1-5-30-19(12)24-8-10/h2,4,6,8,11,13H,1,3,5,7,9H2,(H2,22,26)(H,23,29)/t11-,13?/m1/s1
InChIKeyHOXCAURHIUIQJM-JTDNENJMSA-N
MW415.40 g/mol
LogP1.65
Rot. Bonds

About (4R)-20-amino-4,9-difluoro-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

(4R)-20-amino-4,9-difluoro-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 155117172) has the molecular formula C19H19F2N7O2 and a molecular weight of 415.40 g/mol. Its IUPAC name is (4R)-20-amino-4,9-difluoro-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(4R)-20-amino-4,9-difluoro-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 CID155117172
Molecular FormulaC19H19F2N7O2
Molecular Weight415.40 g/mol
Exact Mass415.16
IUPAC Name(4R)-20-amino-4,9-difluoro-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)NCCCOc1ncc(F)cc1C1C[C@@H](F)CN31
InChIInChI=1S/C19H19F2N7O2/c20-10-6-12-13-7-11(21)9-27(13)14-2-4-28-17(25-14)15(16(22)26-28)18(29)23-3-1-5-30-19(12)24-8-10/h2,4,6,8,11,13H,1,3,5,7,9H2,(H2,22,26)(H,23,29)/t11-,13?/m1/s1
InChIKeyHOXCAURHIUIQJM-JTDNENJMSA-N
XLogP1.65
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-20-amino-4,9-difluoro-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 (4R)-20-amino-4,9-difluoro-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 (4R)-20-amino-4,9-difluoro-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 155117172) is (4R)-20-amino-4,9-difluoro-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 (4R)-20-amino-4,9-difluoro-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 (4R)-20-amino-4,9-difluoro-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)NCCCOc1ncc(F)cc1C1C[C@@H](F)CN31.
What is the InChIKey of (4R)-20-amino-4,9-difluoro-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 HOXCAURHIUIQJM-JTDNENJMSA-N. The full InChI is InChI=1S/C19H19F2N7O2/c20-10-6-12-13-7-11(21)9-27(13)14-2-4-28-17(25-14)15(16(22)26-28)18(29)23-3-1-5-30-19(12)24-8-10/h2,4,6,8,11,13H,1,3,5,7,9H2,(H2,22,26)(H,23,29)/t11-,13?/m1/s1.
What are the key properties of (4R)-20-amino-4,9-difluoro-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?
(4R)-20-amino-4,9-difluoro-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 415.40 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-20-amino-4,9-difluoro-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 155117172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).