2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile

C24H20ClN5O3 — CID 167034601

IUPAC2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile
SMILESC=CC(=O)N1CCN2c3ncnc4cc(-c5c(O)cccc5C#N)c(Cl)c(c34)OCC[C@@H]2C1
InChIInChI=1S/C24H20ClN5O3/c1-2-19(32)29-7-8-30-15(12-29)6-9-33-23-21-17(27-13-28-24(21)30)10-16(22(23)25)20-14(11-26)4-3-5-18(20)31/h2-5,10,13,15,31H,1,6-9,12H2/t15-/m1/s1
InChIKeyZHSWNGIEGSUQCK-OAHLLOKOSA-N
MW461.91 g/mol
LogP3.51
Rot. Bonds2

About 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile

2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile (PubChem CID 167034601) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile.

Molecular Properties

Compound Name2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile
PubChem CID167034601
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile
SMILESC=CC(=O)N1CCN2c3ncnc4cc(-c5c(O)cccc5C#N)c(Cl)c(c34)OCC[C@@H]2C1
InChIInChI=1S/C24H20ClN5O3/c1-2-19(32)29-7-8-30-15(12-29)6-9-33-23-21-17(27-13-28-24(21)30)10-16(22(23)25)20-14(11-26)4-3-5-18(20)31/h2-5,10,13,15,31H,1,6-9,12H2/t15-/m1/s1
InChIKeyZHSWNGIEGSUQCK-OAHLLOKOSA-N
XLogP3.51
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile with MolForge

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Related Compounds

1-[(7S)-11-chloro-12-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 146461342
1-[(7S)-11-chloro-12-(2-chloro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]ethanone
CID 142469031
1-[(7S)-11-chloro-12-(1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 146461288
1-[(7S)-11-chloro-12-(4-fluoro-2-methylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 146461249
tert-butyl (7R)-13-bromo-12-chloro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene-5-carboxylate
CID 142468982
1-[12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]prop-2-en-1-one
CID 146250886
1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]prop-2-en-1-one
CID 146250992
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
12-chloro-13-(2,6-dihydroxyphenyl)-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
CID 165159891
(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155261050
1-amino-1-(2-amino-2-fluoroethyl)-3-[12-chloro-13-(2-cyano-6-hydroxyphenyl)-14-fluoro-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]urea
CID 176947164
11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165159275

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile?
The IUPAC name of 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile (CID 167034601) is 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile.
What is the SMILES notation for 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile?
The canonical SMILES for 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile is C=CC(=O)N1CCN2c3ncnc4cc(-c5c(O)cccc5C#N)c(Cl)c(c34)OCC[C@@H]2C1.
What is the InChIKey of 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile?
The InChIKey is ZHSWNGIEGSUQCK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-2-19(32)29-7-8-30-15(12-29)6-9-33-23-21-17(27-13-28-24(21)30)10-16(22(23)25)20-14(11-26)4-3-5-18(20)31/h2-5,10,13,15,31H,1,6-9,12H2/t15-/m1/s1.
What are the key properties of 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile?
2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile has a molecular weight of 461.91 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile is sourced from PubChem (CID 167034601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).