(19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile

C23H16F2N6O2S — CID 171529252

IUPAC(19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1nc2c(s1)C(=O)c1nn(C)c(C#N)c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)cc(F)c1-2
InChIInChI=1S/C23H16F2N6O2S/c1-9-13-5-12(24)6-14(25)18(13)20-22(34-10(2)29-20)21(32)19-17(15(7-26)31(3)30-19)11-4-16(33-9)23(27)28-8-11/h4-6,8-9H,1-3H3,(H2,27,28)/t9-/m1/s1
InChIKeyXSVFQSZDJBKKRW-SECBINFHSA-N
MW478.48 g/mol
LogP4.33
Rot. Bonds

About (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile

(19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 171529252) has the molecular formula C23H16F2N6O2S and a molecular weight of 478.48 g/mol. Its IUPAC name is (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID171529252
Molecular FormulaC23H16F2N6O2S
Molecular Weight478.48 g/mol
Exact Mass478.10
IUPAC Name(19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1nc2c(s1)C(=O)c1nn(C)c(C#N)c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)cc(F)c1-2
InChIInChI=1S/C23H16F2N6O2S/c1-9-13-5-12(24)6-14(25)18(13)20-22(34-10(2)29-20)21(32)19-17(15(7-26)31(3)30-19)11-4-16(33-9)23(27)28-8-11/h4-6,8-9H,1-3H3,(H2,27,28)/t9-/m1/s1
InChIKeyXSVFQSZDJBKKRW-SECBINFHSA-N
XLogP4.33
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile (CID 171529252) is (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile is Cc1nc2c(s1)C(=O)c1nn(C)c(C#N)c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)cc(F)c1-2.
What is the InChIKey of (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is XSVFQSZDJBKKRW-SECBINFHSA-N. The full InChI is InChI=1S/C23H16F2N6O2S/c1-9-13-5-12(24)6-14(25)18(13)20-22(34-10(2)29-20)21(32)19-17(15(7-26)31(3)30-19)11-4-16(33-9)23(27)28-8-11/h4-6,8-9H,1-3H3,(H2,27,28)/t9-/m1/s1.
What are the key properties of (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
(19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 478.48 g/mol, XLogP of 4.33, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-14,16-difluoro-4,10,19-trimethyl-7-oxo-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 171529252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).