(16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile

C23H25N7O2 — CID 167578643

IUPAC(16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(C#N)nn(C(C)C)c1CN(C)C2=O
InChIInChI=1S/C23H25N7O2/c1-12(2)30-19-11-29(5)23(31)15-7-6-13(3)8-16(15)14(4)32-22-21(25)26-10-18(27-22)20(19)17(9-24)28-30/h6-8,10,12,14H,11H2,1-5H3,(H2,25,26)/t14-/m1/s1
InChIKeyXFQRTDSABWCLLP-CQSZACIVSA-N
MW431.50 g/mol
LogP3.41
Rot. Bonds1

About (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile

(16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 167578643) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile
PubChem CID167578643
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name(16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(C#N)nn(C(C)C)c1CN(C)C2=O
InChIInChI=1S/C23H25N7O2/c1-12(2)30-19-11-29(5)23(31)15-7-6-13(3)8-16(15)14(4)32-22-21(25)26-10-18(27-22)20(19)17(9-24)28-30/h6-8,10,12,14H,11H2,1-5H3,(H2,25,26)/t14-/m1/s1
InChIKeyXFQRTDSABWCLLP-CQSZACIVSA-N
XLogP3.41
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile with MolForge

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Related Compounds

19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
CID 123486918
(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,1'-cyclobutane]-3-carbonitrile
CID 122434397
(17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
CID 158734899
23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one
CID 123144417
(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile
CID 159272382
(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile
CID 159331143
(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
CID 122434386
(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile
CID 122434443
(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 146476883
19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile
CID 123298157
(16R)-13-fluoro-5,8,16-trimethyl-9-oxo-4,5,8,19,21,23-hexazapentacyclo[15.5.2.02,6.010,15.020,24]tetracosa-1(22),2(6),3,10(15),11,13,17,20,23-nonaene-3-carbonitrile
CID 118003288
(19R)-3-ethyl-10,16,19-trimethyl-5,20-dioxa-4,10,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2(6),3,8,11,13(18),14,16,21(25),22-decaen-22-amine
CID 164966590

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 167578643) is (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(C#N)nn(C(C)C)c1CN(C)C2=O.
What is the InChIKey of (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The InChIKey is XFQRTDSABWCLLP-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-12(2)30-19-11-29(5)23(31)15-7-6-13(3)8-16(15)14(4)32-22-21(25)26-10-18(27-22)20(19)17(9-24)28-30/h6-8,10,12,14H,11H2,1-5H3,(H2,25,26)/t14-/m1/s1.
What are the key properties of (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile?
(16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile is sourced from PubChem (CID 167578643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).