(7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C26H29FN8O2 — CID 142411881

IUPAC(7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2cc(F)c(-c3cnn(CCN(C)C)c3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C26H29FN8O2/c1-17-6-5-11-37-23-13-21(27)19(18-14-29-34(15-18)10-9-33(2)3)12-20(23)26(36)31-24-8-4-7-22(30-24)25-32-28-16-35(17)25/h4,7-8,12-17H,5-6,9-11H2,1-3H3,(H,30,31,36)/t17-/m0/s1
InChIKeyDPVNWBLWQISPCE-KRWDZBQOSA-N
MW504.57 g/mol
LogP3.89
Rot. Bonds4

About (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

(7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 142411881) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name(7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID142411881
Molecular FormulaC26H29FN8O2
Molecular Weight504.57 g/mol
Exact Mass504.24
IUPAC Name(7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2cc(F)c(-c3cnn(CCN(C)C)c3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C26H29FN8O2/c1-17-6-5-11-37-23-13-21(27)19(18-14-29-34(15-18)10-9-33(2)3)12-20(23)26(36)31-24-8-4-7-22(30-24)25-32-28-16-35(17)25/h4,7-8,12-17H,5-6,9-11H2,1-3H3,(H,30,31,36)/t17-/m0/s1
InChIKeyDPVNWBLWQISPCE-KRWDZBQOSA-N
XLogP3.89
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 142411881) is (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is C[C@H]1CCCOc2cc(F)c(-c3cnn(CCN(C)C)c3)cc2C(=O)Nc2cccc(n2)-c2nncn21.
What is the InChIKey of (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is DPVNWBLWQISPCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-17-6-5-11-37-23-13-21(27)19(18-14-29-34(15-18)10-9-33(2)3)12-20(23)26(36)31-24-8-4-7-22(30-24)25-32-28-16-35(17)25/h4,7-8,12-17H,5-6,9-11H2,1-3H3,(H,30,31,36)/t17-/m0/s1.
What are the key properties of (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
(7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 504.57 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 142411881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).