(4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one

C19H18FN5O3 — CID 70169019

IUPAC(4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one
SMILESO=C1NCCOc2ccc(F)cc2[C@@H]2C[C@@H](O)CN2c2ccn3ncc1c3n2
InChIInChI=1S/C19H18FN5O3/c20-11-1-2-16-13(7-11)15-8-12(26)10-24(15)17-3-5-25-18(23-17)14(9-22-25)19(27)21-4-6-28-16/h1-3,5,7,9,12,15,26H,4,6,8,10H2,(H,21,27)/t12-,15+/m1/s1
InChIKeyGAULVBGMKYMLPM-DOMZBBRYSA-N
MW383.38 g/mol
LogP1.30
Rot. Bonds

About (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one

(4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one (PubChem CID 70169019) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one.

Molecular Properties

Compound Name(4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one
PubChem CID70169019
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name(4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one
SMILESO=C1NCCOc2ccc(F)cc2[C@@H]2C[C@@H](O)CN2c2ccn3ncc1c3n2
InChIInChI=1S/C19H18FN5O3/c20-11-1-2-16-13(7-11)15-8-12(26)10-24(15)17-3-5-25-18(23-17)14(9-22-25)19(27)21-4-6-28-16/h1-3,5,7,9,12,15,26H,4,6,8,10H2,(H,21,27)/t12-,15+/m1/s1
InChIKeyGAULVBGMKYMLPM-DOMZBBRYSA-N
XLogP1.30
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one?
The IUPAC name of (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one (CID 70169019) is (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one.
What is the SMILES notation for (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one?
The canonical SMILES for (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one is O=C1NCCOc2ccc(F)cc2[C@@H]2C[C@@H](O)CN2c2ccn3ncc1c3n2.
What is the InChIKey of (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one?
The InChIKey is GAULVBGMKYMLPM-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c20-11-1-2-16-13(7-11)15-8-12(26)10-24(15)17-3-5-25-18(23-17)14(9-22-25)19(27)21-4-6-28-16/h1-3,5,7,9,12,15,26H,4,6,8,10H2,(H,21,27)/t12-,15+/m1/s1.
What are the key properties of (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one?
(4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one has a molecular weight of 383.38 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-9-fluoro-4-hydroxy-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-heptaen-17-one is sourced from PubChem (CID 70169019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).