(7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C25H20F2N6O2 — CID 155609225

IUPAC(7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2[C@H]2CCC(C2)Oc2ccc(-c3ccc(C(F)F)nc3)cc21
InChIInChI=1S/C25H20F2N6O2/c26-23(27)19-8-4-15(12-28-19)14-5-9-21-18(10-14)25(34)31-22-3-1-2-20(30-22)24-32-29-13-33(24)16-6-7-17(11-16)35-21/h1-5,8-10,12-13,16-17,23H,6-7,11H2,(H,30,31,34)/t16-,17?/m0/s1
InChIKeySFTGGLIWIYMKQK-BHWOMJMDSA-N
MW474.47 g/mol
LogP5.08
Rot. Bonds2

About (7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

(7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 155609225) has the molecular formula C25H20F2N6O2 and a molecular weight of 474.47 g/mol. Its IUPAC name is (7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name(7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID155609225
Molecular FormulaC25H20F2N6O2
Molecular Weight474.47 g/mol
Exact Mass474.16
IUPAC Name(7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2[C@H]2CCC(C2)Oc2ccc(-c3ccc(C(F)F)nc3)cc21
InChIInChI=1S/C25H20F2N6O2/c26-23(27)19-8-4-15(12-28-19)14-5-9-21-18(10-14)25(34)31-22-3-1-2-20(30-22)24-32-29-13-33(24)16-6-7-17(11-16)35-21/h1-5,8-10,12-13,16-17,23H,6-7,11H2,(H,30,31,34)/t16-,17?/m0/s1
InChIKeySFTGGLIWIYMKQK-BHWOMJMDSA-N
XLogP5.08
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-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-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of (7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 155609225) is (7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for (7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for (7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is O=C1Nc2cccc(n2)-c2nncn2[C@H]2CCC(C2)Oc2ccc(-c3ccc(C(F)F)nc3)cc21.
What is the InChIKey of (7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is SFTGGLIWIYMKQK-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H20F2N6O2/c26-23(27)19-8-4-15(12-28-19)14-5-9-21-18(10-14)25(34)31-22-3-1-2-20(30-22)24-32-29-13-33(24)16-6-7-17(11-16)35-21/h1-5,8-10,12-13,16-17,23H,6-7,11H2,(H,30,31,34)/t16-,17?/m0/s1.
What are the key properties of (7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
(7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 474.47 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-[6-(difluoromethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazapentacyclo[18.3.1.17,10.02,6.012,17]pentacosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 155609225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).