1-[(7R)-11-chloro-12-(5-methyl-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

C24H21ClN6O2 — CID 142468970

IUPAC1-[(7R)-11-chloro-12-(5-methyl-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
SMILESC=CC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C24H21ClN6O2/c1-3-19(32)30-6-7-31-14(10-30)11-33-23-21-18(26-12-27-24(21)31)8-15(22(23)25)20-13(2)4-5-17-16(20)9-28-29-17/h3-5,8-9,12,14H,1,6-7,10-11H2,2H3,(H,28,29)/t14-/m1/s1
InChIKeyHRCJTOKNGFIMKE-CQSZACIVSA-N
MW460.93 g/mol
LogP3.73
Rot. Bonds2

About 1-[(7R)-11-chloro-12-(5-methyl-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

1-[(7R)-11-chloro-12-(5-methyl-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 (PubChem CID 142468970) has the molecular formula C24H21ClN6O2 and a molecular weight of 460.93 g/mol. Its IUPAC name is 1-[(7R)-11-chloro-12-(5-methyl-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.

Molecular Properties

Compound Name1-[(7R)-11-chloro-12-(5-methyl-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
PubChem CID142468970
Molecular FormulaC24H21ClN6O2
Molecular Weight460.93 g/mol
Exact Mass460.14
IUPAC Name1-[(7R)-11-chloro-12-(5-methyl-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
SMILESC=CC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C24H21ClN6O2/c1-3-19(32)30-6-7-31-14(10-30)11-33-23-21-18(26-12-27-24(21)31)8-15(22(23)25)20-13(2)4-5-17-16(20)9-28-29-17/h3-5,8-9,12,14H,1,6-7,10-11H2,2H3,(H,28,29)/t14-/m1/s1
InChIKeyHRCJTOKNGFIMKE-CQSZACIVSA-N
XLogP3.73
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(7R)-11-chloro-12-(5-methyl-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 with MolForge

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Related Compounds

1-[(7S)-11-chloro-16-[2-(dimethylamino)ethylamino]-12-(5-methyl-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 142468965
1-[(7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-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 142468976
1-[(7S)-11-chloro-12-(5-methyl-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 142468998
1-[(7S)-11-chloro-16-[3-(dimethylamino)azetidin-1-yl]-12-(5-methyl-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 142469011
1-[(7S)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one
CID 155549278
1-[(7S)-12-chloro-13-(5-methyl-1H-indazol-4-yl)-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 168269038
1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
CID 169488820
1-[(7R)-17-chloro-16-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14,16,18-pentaen-5-yl]prop-2-en-1-one
CID 155524545
1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139364527
1-[(7R)-12-chloro-13-(5-methyl-1H-indazol-4-yl)-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 146461330
(E)-1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-3-(5,6,7,8-tetrahydro-2,7-naphthyridin-1-yl)prop-2-en-1-one
CID 172468129
(5aS,6S,9R)-3-chloro-2-(6-fluoro-1-methyl-1H-indazol-7-yl)-13-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-5a,6,7,8,9,10-hexahydro-5H-6,9-epiminoazepino[2'', 1'':3,4][1,4] oxazepino[5,6,7-de]quinazoline
CID 164943320

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-11-chloro-12-(5-methyl-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?
The IUPAC name of 1-[(7R)-11-chloro-12-(5-methyl-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 142468970) is 1-[(7R)-11-chloro-12-(5-methyl-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.
What is the SMILES notation for 1-[(7R)-11-chloro-12-(5-methyl-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?
The canonical SMILES for 1-[(7R)-11-chloro-12-(5-methyl-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 is C=CC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@H]2C1.
What is the InChIKey of 1-[(7R)-11-chloro-12-(5-methyl-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?
The InChIKey is HRCJTOKNGFIMKE-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21ClN6O2/c1-3-19(32)30-6-7-31-14(10-30)11-33-23-21-18(26-12-27-24(21)31)8-15(22(23)25)20-13(2)4-5-17-16(20)9-28-29-17/h3-5,8-9,12,14H,1,6-7,10-11H2,2H3,(H,28,29)/t14-/m1/s1.
What are the key properties of 1-[(7R)-11-chloro-12-(5-methyl-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?
1-[(7R)-11-chloro-12-(5-methyl-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 has a molecular weight of 460.93 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-11-chloro-12-(5-methyl-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 is sourced from PubChem (CID 142468970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).