(20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile

C23H17FN6O — CID 164719024

IUPAC(20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)cnn2Cc2cccnc2-c2ccc(F)cc21
InChIInChI=1S/C23H17FN6O/c1-13-19-8-17(24)4-5-18(19)21-14(3-2-6-27-21)12-30-22(16(9-25)11-29-30)15-7-20(31-13)23(26)28-10-15/h2-8,10-11,13H,12H2,1H3,(H2,26,28)/t13-/m1/s1
InChIKeyLRZZAZARSLICKU-CYBMUJFWSA-N
MW412.43 g/mol
LogP4.10
Rot. Bonds

About (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile

(20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile (PubChem CID 164719024) has the molecular formula C23H17FN6O and a molecular weight of 412.43 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile.

Molecular Properties

Compound Name(20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
PubChem CID164719024
Molecular FormulaC23H17FN6O
Molecular Weight412.43 g/mol
Exact Mass412.14
IUPAC Name(20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)cnn2Cc2cccnc2-c2ccc(F)cc21
InChIInChI=1S/C23H17FN6O/c1-13-19-8-17(24)4-5-18(19)21-14(3-2-6-27-21)12-30-22(16(9-25)11-29-30)15-7-20(31-13)23(26)28-10-15/h2-8,10-11,13H,12H2,1H3,(H2,26,28)/t13-/m1/s1
InChIKeyLRZZAZARSLICKU-CYBMUJFWSA-N
XLogP4.10
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 165052514
(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
23-amino-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 165039387
22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164979222
23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 166836430
(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile
CID 164718690
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 166560148
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
(3R,17Z)-17-(aminomethyl)-18-N-ethyl-6-fluoro-3-methyl-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),11,13,17,19(23),20-decaene-18,22-diamine
CID 166837788
(8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine
CID 178074309
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-10-thia-3,4,9,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 166560260
(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

Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The IUPAC name of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile (CID 164719024) is (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile.
What is the SMILES notation for (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The canonical SMILES for (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(C#N)cnn2Cc2cccnc2-c2ccc(F)cc21.
What is the InChIKey of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The InChIKey is LRZZAZARSLICKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H17FN6O/c1-13-19-8-17(24)4-5-18(19)21-14(3-2-6-27-21)12-30-22(16(9-25)11-29-30)15-7-20(31-13)23(26)28-10-15/h2-8,10-11,13H,12H2,1H3,(H2,26,28)/t13-/m1/s1.
What are the key properties of (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
(20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile has a molecular weight of 412.43 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile is sourced from PubChem (CID 164719024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).