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

C29H31ClN8O2 — CID 142469011

IUPAC1-[(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
SMILESC=CC(=O)N1CCN2c3nc(N4CC(N(C)C)C4)nc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C29H31ClN8O2/c1-5-23(39)36-8-9-38-18(14-36)15-40-27-25-22(32-29(33-28(25)38)37-12-17(13-37)35(3)4)10-19(26(27)30)24-16(2)6-7-21-20(24)11-31-34-21/h5-7,10-11,17-18H,1,8-9,12-15H2,2-4H3,(H,31,34)/t18-/m0/s1
InChIKeyFKHASWQIAUADON-SFHVURJKSA-N
MW559.07 g/mol
LogP3.48
Rot. Bonds4

About 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

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 (PubChem CID 142469011) has the molecular formula C29H31ClN8O2 and a molecular weight of 559.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID142469011
Molecular FormulaC29H31ClN8O2
Molecular Weight559.07 g/mol
Exact Mass558.23
IUPAC Name1-[(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
SMILESC=CC(=O)N1CCN2c3nc(N4CC(N(C)C)C4)nc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C29H31ClN8O2/c1-5-23(39)36-8-9-38-18(14-36)15-40-27-25-22(32-29(33-28(25)38)37-12-17(13-37)35(3)4)10-19(26(27)30)24-16(2)6-7-21-20(24)11-31-34-21/h5-7,10-11,17-18H,1,8-9,12-15H2,2-4H3,(H,31,34)/t18-/m0/s1
InChIKeyFKHASWQIAUADON-SFHVURJKSA-N
XLogP3.48
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN2c3nc(N4CC(N(C)C)C4)nc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is FKHASWQIAUADON-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31ClN8O2/c1-5-23(39)36-8-9-38-18(14-36)15-40-27-25-22(32-29(33-28(25)38)37-12-17(13-37)35(3)4)10-19(26(27)30)24-16(2)6-7-21-20(24)11-31-34-21/h5-7,10-11,17-18H,1,8-9,12-15H2,2-4H3,(H,31,34)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 559.07 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142469011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).