(6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide

C22H25FN6O2 — CID 86691739

IUPAC(6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide
SMILESCCNC(=O)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1
InChIInChI=1S/C22H25FN6O2/c1-2-24-22(30)27-10-11-31-19-6-5-16(23)12-17(19)18-4-3-8-28(18)20-7-9-29-21(26-20)15(14-27)13-25-29/h5-7,9,12-13,18H,2-4,8,10-11,14H2,1H3,(H,24,30)/t18-/m1/s1
InChIKeyRZZSLWWLMQHIEZ-GOSISDBHSA-N
MW424.48 g/mol
LogP3.13
Rot. Bonds1

About (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide

(6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide (PubChem CID 86691739) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide.

Molecular Properties

Compound Name(6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide
PubChem CID86691739
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name(6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide
SMILESCCNC(=O)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1
InChIInChI=1S/C22H25FN6O2/c1-2-24-22(30)27-10-11-31-19-6-5-16(23)12-17(19)18-4-3-8-28(18)20-7-9-29-21(26-20)15(14-27)13-25-29/h5-7,9,12-13,18H,2-4,8,10-11,14H2,1H3,(H,24,30)/t18-/m1/s1
InChIKeyRZZSLWWLMQHIEZ-GOSISDBHSA-N
XLogP3.13
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide?
The IUPAC name of (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide (CID 86691739) is (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide.
What is the SMILES notation for (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide?
The canonical SMILES for (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide is CCNC(=O)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1.
What is the InChIKey of (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide?
The InChIKey is RZZSLWWLMQHIEZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-2-24-22(30)27-10-11-31-19-6-5-16(23)12-17(19)18-4-3-8-28(18)20-7-9-29-21(26-20)15(14-27)13-25-29/h5-7,9,12-13,18H,2-4,8,10-11,14H2,1H3,(H,24,30)/t18-/m1/s1.
What are the key properties of (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide?
(6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-ethyl-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-16-carboxamide is sourced from PubChem (CID 86691739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).