(6R)-9-fluoro-17-methyl-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

C20H21FN6O2 — CID 70169939

IUPAC(6R)-9-fluoro-17-methyl-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
SMILESCN1CCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1=O
InChIInChI=1S/C20H21FN6O2/c1-25-6-3-9-29-19-14(10-13(21)11-22-19)16-4-2-7-26(16)17-5-8-27-18(24-17)15(12-23-27)20(25)28/h5,8,10-12,16H,2-4,6-7,9H2,1H3/t16-/m1/s1
InChIKeyGVLSAAKRDQWBDZ-MRXNPFEDSA-N
MW396.43 g/mol
LogP2.46
Rot. Bonds

About (6R)-9-fluoro-17-methyl-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

(6R)-9-fluoro-17-methyl-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 70169939) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is (6R)-9-fluoro-17-methyl-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(6R)-9-fluoro-17-methyl-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 CID70169939
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name(6R)-9-fluoro-17-methyl-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
SMILESCN1CCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1=O
InChIInChI=1S/C20H21FN6O2/c1-25-6-3-9-29-19-14(10-13(21)11-22-19)16-4-2-7-26(16)17-5-8-27-18(24-17)15(12-23-27)20(25)28/h5,8,10-12,16H,2-4,6-7,9H2,1H3/t16-/m1/s1
InChIKeyGVLSAAKRDQWBDZ-MRXNPFEDSA-N
XLogP2.46
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R)-9-fluoro-17-methyl-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 (6R)-9-fluoro-17-methyl-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 (6R)-9-fluoro-17-methyl-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 70169939) is (6R)-9-fluoro-17-methyl-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 (6R)-9-fluoro-17-methyl-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 (6R)-9-fluoro-17-methyl-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 CN1CCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1=O.
What is the InChIKey of (6R)-9-fluoro-17-methyl-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 GVLSAAKRDQWBDZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-25-6-3-9-29-19-14(10-13(21)11-22-19)16-4-2-7-26(16)17-5-8-27-18(24-17)15(12-23-27)20(25)28/h5,8,10-12,16H,2-4,6-7,9H2,1H3/t16-/m1/s1.
What are the key properties of (6R)-9-fluoro-17-methyl-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?
(6R)-9-fluoro-17-methyl-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 396.43 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-17-methyl-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 70169939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).