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

C28H31ClN8O2 — CID 142468965

IUPAC1-[(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
SMILESC=CC(=O)N1CCN2c3nc(NCCN(C)C)nc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C28H31ClN8O2/c1-5-22(38)36-10-11-37-17(14-36)15-39-26-24-21(32-28(33-27(24)37)30-8-9-35(3)4)12-18(25(26)29)23-16(2)6-7-20-19(23)13-31-34-20/h5-7,12-13,17H,1,8-11,14-15H2,2-4H3,(H,31,34)(H,30,32,33)/t17-/m0/s1
InChIKeyBTSLADGESTVJLG-KRWDZBQOSA-N
MW547.06 g/mol
LogP3.70
Rot. Bonds6

About 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

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 (PubChem CID 142468965) has the molecular formula C28H31ClN8O2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID142468965
Molecular FormulaC28H31ClN8O2
Molecular Weight547.06 g/mol
Exact Mass546.23
IUPAC Name1-[(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
SMILESC=CC(=O)N1CCN2c3nc(NCCN(C)C)nc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C28H31ClN8O2/c1-5-22(38)36-10-11-37-17(14-36)15-39-26-24-21(32-28(33-27(24)37)30-8-9-35(3)4)12-18(25(26)29)23-16(2)6-7-20-19(23)13-31-34-20/h5-7,12-13,17H,1,8-11,14-15H2,2-4H3,(H,31,34)(H,30,32,33)/t17-/m0/s1
InChIKeyBTSLADGESTVJLG-KRWDZBQOSA-N
XLogP3.70
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN2c3nc(NCCN(C)C)nc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is BTSLADGESTVJLG-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31ClN8O2/c1-5-22(38)36-10-11-37-17(14-36)15-39-26-24-21(32-28(33-27(24)37)30-8-9-35(3)4)12-18(25(26)29)23-16(2)6-7-20-19(23)13-31-34-20/h5-7,12-13,17H,1,8-11,14-15H2,2-4H3,(H,31,34)(H,30,32,33)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 547.06 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142468965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).