(7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

C25H27FN6O2 — CID 142411984

IUPAC(7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2cc(F)c(C3=CCN(C)CC3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C25H27FN6O2/c1-16-5-4-12-34-22-14-20(26)18(17-8-10-31(2)11-9-17)13-19(22)25(33)29-23-7-3-6-21(28-23)24-30-27-15-32(16)24/h3,6-8,13-16H,4-5,9-12H2,1-2H3,(H,28,29,33)/t16-/m0/s1
InChIKeyWRKJYSSMRMKEQK-INIZCTEOSA-N
MW462.53 g/mol
LogP4.18
Rot. Bonds1

About (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

(7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (PubChem CID 142411984) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

Molecular Properties

Compound Name(7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
PubChem CID142411984
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name(7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2cc(F)c(C3=CCN(C)CC3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C25H27FN6O2/c1-16-5-4-12-34-22-14-20(26)18(17-8-10-31(2)11-9-17)13-19(22)25(33)29-23-7-3-6-21(28-23)24-30-27-15-32(16)24/h3,6-8,13-16H,4-5,9-12H2,1-2H3,(H,28,29,33)/t16-/m0/s1
InChIKeyWRKJYSSMRMKEQK-INIZCTEOSA-N
XLogP4.18
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The IUPAC name of (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (CID 142411984) is (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.
What is the SMILES notation for (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The canonical SMILES for (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is C[C@H]1CCCOc2cc(F)c(C3=CCN(C)CC3)cc2C(=O)Nc2cccc(n2)-c2nncn21.
What is the InChIKey of (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The InChIKey is WRKJYSSMRMKEQK-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-16-5-4-12-34-22-14-20(26)18(17-8-10-31(2)11-9-17)13-19(22)25(33)29-23-7-3-6-21(28-23)24-30-27-15-32(16)24/h3,6-8,13-16H,4-5,9-12H2,1-2H3,(H,28,29,33)/t16-/m0/s1.
What are the key properties of (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
(7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one has a molecular weight of 462.53 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-fluoro-7-methyl-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is sourced from PubChem (CID 142411984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).