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

C24H23ClN6O2 — CID 163321831

IUPAC1-[(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
SMILESCCC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C24H23ClN6O2/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/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyPWTZCWDPTMAUQB-AWEZNQCLSA-N
MW462.94 g/mol
LogP3.95
Rot. Bonds2

About 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

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 (PubChem CID 163321831) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID163321831
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name1-[(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
SMILESCCC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C24H23ClN6O2/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/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyPWTZCWDPTMAUQB-AWEZNQCLSA-N
XLogP3.95
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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-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
(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
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
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-(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
6-chloro-5-ethoxy-7-(5-methyl-1H-indazol-4-yl)-4-piperazin-1-ylquinazoline
CID 142469019
(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
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
tert-butyl (4aR)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684488
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is PWTZCWDPTMAUQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23ClN6O2/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/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.94 g/mol, XLogP of 3.95, 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-(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 is sourced from PubChem (CID 163321831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).