(13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile

C24H20FN7O — CID 178074372

IUPAC(13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile
SMILESCc1cnc2n1C1CCn3nc(C#N)c(c31)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-2
InChIInChI=1S/C24H20FN7O/c1-12-10-29-24-16-4-3-15(25)8-17(16)13(2)33-20-7-14(11-28-23(20)27)21-18(9-26)30-31-6-5-19(22(21)31)32(12)24/h3-4,7-8,10-11,13,19H,5-6H2,1-2H3,(H2,27,28)/t13-,19?/m1/s1
InChIKeyCPHFEPNXHSEVKF-BSOCMFCZSA-N
MW441.47 g/mol
LogP4.16
Rot. Bonds

About (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile

(13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile (PubChem CID 178074372) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile.

Molecular Properties

Compound Name(13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile
PubChem CID178074372
Molecular FormulaC24H20FN7O
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name(13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile
SMILESCc1cnc2n1C1CCn3nc(C#N)c(c31)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-2
InChIInChI=1S/C24H20FN7O/c1-12-10-29-24-16-4-3-15(25)8-17(16)13(2)33-20-7-14(11-28-23(20)27)21-18(9-26)30-31-6-5-19(22(21)31)32(12)24/h3-4,7-8,10-11,13,19H,5-6H2,1-2H3,(H2,27,28)/t13-,19?/m1/s1
InChIKeyCPHFEPNXHSEVKF-BSOCMFCZSA-N
XLogP4.16
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile with MolForge

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Related Compounds

(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
(19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164719126
(1R,13R)-21-(cyclopropylmethyl)-10-fluoro-4,13-dimethyl-14-oxa-4,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),21-decaen-16-amine
CID 178074453
(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
(16R)-19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile
CID 118002817
(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
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
(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
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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile?
The IUPAC name of (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile (CID 178074372) is (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile.
What is the SMILES notation for (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile?
The canonical SMILES for (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile is Cc1cnc2n1C1CCn3nc(C#N)c(c31)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-2.
What is the InChIKey of (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile?
The InChIKey is CPHFEPNXHSEVKF-BSOCMFCZSA-N. The full InChI is InChI=1S/C24H20FN7O/c1-12-10-29-24-16-4-3-15(25)8-17(16)13(2)33-20-7-14(11-28-23(20)27)21-18(9-26)30-31-6-5-19(22(21)31)32(12)24/h3-4,7-8,10-11,13,19H,5-6H2,1-2H3,(H2,27,28)/t13-,19?/m1/s1.
What are the key properties of (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile?
(13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile has a molecular weight of 441.47 g/mol, XLogP of 4.16, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-16-amino-10-fluoro-3,13-dimethyl-14-oxa-2,5,17,22,23-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),21-decaene-21-carbonitrile is sourced from PubChem (CID 178074372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).