(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile

C19H17FN7O2- — CID 163417965

IUPAC(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)n[nH]c2CN(C)N([O-])c2ccc(F)cc21
InChIInChI=1S/C19H17FN7O2/c1-10-13-6-12(20)3-4-16(13)27(28)26(2)9-15-18(14(7-21)24-25-15)11-5-17(29-10)19(22)23-8-11/h3-6,8,10H,9H2,1-2H3,(H2,22,23)(H,24,25)/q-1/t10-/m1/s1
InChIKeyBNUGGEXWLLJWIQ-SNVBAGLBSA-N
MW394.39 g/mol
LogP2.87
Rot. Bonds

About (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile

(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 163417965) has the molecular formula C19H17FN7O2- and a molecular weight of 394.39 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID163417965
Molecular FormulaC19H17FN7O2-
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)n[nH]c2CN(C)N([O-])c2ccc(F)cc21
InChIInChI=1S/C19H17FN7O2/c1-10-13-6-12(20)3-4-16(13)27(28)26(2)9-15-18(14(7-21)24-25-15)11-5-17(29-10)19(22)23-8-11/h3-6,8,10H,9H2,1-2H3,(H2,22,23)(H,24,25)/q-1/t10-/m1/s1
InChIKeyBNUGGEXWLLJWIQ-SNVBAGLBSA-N
XLogP2.87
TPSA130.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile with MolForge

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Related Compounds

(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164718892
(19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164718997
(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile
CID 166833156
22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164719325
(19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164719324
(19R)-10-chloro-3-ethyl-16-fluoro-19-methyl-20-oxa-4,5,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,9,11,13(18),14,16,21,23-decaen-22-amine
CID 166559981
(19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile
CID 118002900
(20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile
CID 118003043
21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
CID 123160314
(20R)-23-amino-17-fluoro-20-methyl-21-oxa-4,6,9,11,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),10,14(19),15,17,22,24-decaene-3-carbonitrile
CID 166833508
22-amino-16-fluoro-4,19-dimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.18,11.02,6.013,18]hexacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile
CID 123253192
22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine
CID 165047182

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile (CID 163417965) is (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(C#N)n[nH]c2CN(C)N([O-])c2ccc(F)cc21.
What is the InChIKey of (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile?
The InChIKey is BNUGGEXWLLJWIQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17FN7O2/c1-10-13-6-12(20)3-4-16(13)27(28)26(2)9-15-18(14(7-21)24-25-15)11-5-17(29-10)19(22)23-8-11/h3-6,8,10H,9H2,1-2H3,(H2,22,23)(H,24,25)/q-1/t10-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile?
(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile has a molecular weight of 394.39 g/mol, XLogP of 2.87, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile is sourced from PubChem (CID 163417965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).