(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol

C22H22FN7O2 — CID 170792008

IUPAC(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2O
InChIInChI=1S/C22H22FN7O2/c1-4-30-20-12-7-17(22(24)25-9-12)32-11(2)15-8-13(23)5-6-14(15)18-19(28-29(3)27-18)21(31)16(20)10-26-30/h5-11,21,31H,4H2,1-3H3,(H2,24,25)/t11-,21?/m1/s1
InChIKeyZHTZJYGTGFNOBE-ZIFPNCEFSA-N
MW435.46 g/mol
LogP3.02
Rot. Bonds1

About (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol

(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol (PubChem CID 170792008) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol.

Molecular Properties

Compound Name(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol
PubChem CID170792008
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2O
InChIInChI=1S/C22H22FN7O2/c1-4-30-20-12-7-17(22(24)25-9-12)32-11(2)15-8-13(23)5-6-14(15)18-19(28-29(3)27-18)21(31)16(20)10-26-30/h5-11,21,31H,4H2,1-3H3,(H2,24,25)/t11-,21?/m1/s1
InChIKeyZHTZJYGTGFNOBE-ZIFPNCEFSA-N
XLogP3.02
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol?
The IUPAC name of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol (CID 170792008) is (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol.
What is the SMILES notation for (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol?
The canonical SMILES for (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol is CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2O.
What is the InChIKey of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol?
The InChIKey is ZHTZJYGTGFNOBE-ZIFPNCEFSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-4-30-20-12-7-17(22(24)25-9-12)32-11(2)15-8-13(23)5-6-14(15)18-19(28-29(3)27-18)21(31)16(20)10-26-30/h5-11,21,31H,4H2,1-3H3,(H2,24,25)/t11-,21?/m1/s1.
What are the key properties of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol?
(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol has a molecular weight of 435.46 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-ol is sourced from PubChem (CID 170792008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).