(9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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

C25H22F2N6O2 — CID 138458435

IUPAC(9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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]1CCn2cnnc2-c2cccc(n2)NC(=O)c2cc(-c3ccc(C(F)F)nc3)ccc2OC1
InChIInChI=1S/C25H22F2N6O2/c1-15-9-10-33-14-29-32-24(33)20-3-2-4-22(30-20)31-25(34)18-11-16(6-8-21(18)35-13-15)17-5-7-19(23(26)27)28-12-17/h2-8,11-12,14-15,23H,9-10,13H2,1H3,(H,30,31,34)/t15-/m1/s1
InChIKeyRMGDVNOWRQYFBY-OAHLLOKOSA-N
MW476.49 g/mol
LogP5.01
Rot. Bonds2

About (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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

(9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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 138458435) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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(9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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 CID138458435
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name(9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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]1CCn2cnnc2-c2cccc(n2)NC(=O)c2cc(-c3ccc(C(F)F)nc3)ccc2OC1
InChIInChI=1S/C25H22F2N6O2/c1-15-9-10-33-14-29-32-24(33)20-3-2-4-22(30-20)31-25(34)18-11-16(6-8-21(18)35-13-15)17-5-7-19(23(26)27)28-12-17/h2-8,11-12,14-15,23H,9-10,13H2,1H3,(H,30,31,34)/t15-/m1/s1
InChIKeyRMGDVNOWRQYFBY-OAHLLOKOSA-N
XLogP5.01
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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 (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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 (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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 138458435) is (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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 (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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 (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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]1CCn2cnnc2-c2cccc(n2)NC(=O)c2cc(-c3ccc(C(F)F)nc3)ccc2OC1.
What is the InChIKey of (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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 RMGDVNOWRQYFBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-15-9-10-33-14-29-32-24(33)20-3-2-4-22(30-20)31-25(34)18-11-16(6-8-21(18)35-13-15)17-5-7-19(23(26)27)28-12-17/h2-8,11-12,14-15,23H,9-10,13H2,1H3,(H,30,31,34)/t15-/m1/s1.
What are the key properties of (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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?
(9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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 476.49 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-15-[6-(difluoromethyl)-3-pyridinyl]-9-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 138458435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).