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

C23H19ClN6O2 — CID 146461288

IUPAC1-[(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
SMILESC=CC(=O)N1CCN2c3ncnc4cc(-c5cccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C23H19ClN6O2/c1-2-19(31)29-6-7-30-13(10-29)11-32-22-20-18(25-12-26-23(20)30)8-15(21(22)24)14-4-3-5-17-16(14)9-27-28-17/h2-5,8-9,12-13H,1,6-7,10-11H2,(H,27,28)/t13-/m0/s1
InChIKeyKNRPDOPVFLDAFR-ZDUSSCGKSA-N
MW446.90 g/mol
LogP3.42
Rot. Bonds2

About 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

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 (PubChem CID 146461288) has the molecular formula C23H19ClN6O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID146461288
Molecular FormulaC23H19ClN6O2
Molecular Weight446.90 g/mol
Exact Mass446.13
IUPAC Name1-[(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
SMILESC=CC(=O)N1CCN2c3ncnc4cc(-c5cccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C23H19ClN6O2/c1-2-19(31)29-6-7-30-13(10-29)11-32-22-20-18(25-12-26-23(20)30)8-15(21(22)24)14-4-3-5-17-16(14)9-27-28-17/h2-5,8-9,12-13H,1,6-7,10-11H2,(H,27,28)/t13-/m0/s1
InChIKeyKNRPDOPVFLDAFR-ZDUSSCGKSA-N
XLogP3.42
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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-(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
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]propan-1-one
CID 163321831
(E)-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]-4-(dimethylamino)but-2-en-1-one
CID 142469036
1-[(7S)-11-chloro-13-fluoro-12-(5-fluoro-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 146250761
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
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
4-[(7S)-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1,3-dihydrobenzimidazol-2-one
CID 146461283
(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-pentaene-5-carboxylic acid
CID 146461248
tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 142469046
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
(7R)-11-fluoro-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-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 165159211

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN2c3ncnc4cc(-c5cccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is KNRPDOPVFLDAFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19ClN6O2/c1-2-19(31)29-6-7-30-13(10-29)11-32-22-20-18(25-12-26-23(20)30)8-15(21(22)24)14-4-3-5-17-16(14)9-27-28-17/h2-5,8-9,12-13H,1,6-7,10-11H2,(H,27,28)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.90 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146461288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).