(7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one

C25H33F2N7O2 — CID 167047203

IUPAC(7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)NC(CCC(F)F)CCCCCOc2nc(cn3ncnc23)-c2cc(ncc2C)[C@H]1C
InChIInChI=1S/C25H33F2N7O2/c1-4-33-17(3)20-12-19(16(2)13-28-20)21-14-34-23(29-15-30-34)24(32-21)36-11-7-5-6-8-18(31-25(33)35)9-10-22(26)27/h12-15,17-18,22H,4-11H2,1-3H3,(H,31,35)/t17-,18?/m1/s1
InChIKeyRDJJNXGFVVKFOW-QNSVNVJESA-N
MW501.58 g/mol
LogP4.95
Rot. Bonds4

About (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one

(7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (PubChem CID 167047203) has the molecular formula C25H33F2N7O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one.

Molecular Properties

Compound Name(7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
PubChem CID167047203
Molecular FormulaC25H33F2N7O2
Molecular Weight501.58 g/mol
Exact Mass501.27
IUPAC Name(7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)NC(CCC(F)F)CCCCCOc2nc(cn3ncnc23)-c2cc(ncc2C)[C@H]1C
InChIInChI=1S/C25H33F2N7O2/c1-4-33-17(3)20-12-19(16(2)13-28-20)21-14-34-23(29-15-30-34)24(32-21)36-11-7-5-6-8-18(31-25(33)35)9-10-22(26)27/h12-15,17-18,22H,4-11H2,1-3H3,(H,31,35)/t17-,18?/m1/s1
InChIKeyRDJJNXGFVVKFOW-QNSVNVJESA-N
XLogP4.95
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The IUPAC name of (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (CID 167047203) is (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one.
What is the SMILES notation for (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The canonical SMILES for (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one is CCN1C(=O)NC(CCC(F)F)CCCCCOc2nc(cn3ncnc23)-c2cc(ncc2C)[C@H]1C.
What is the InChIKey of (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The InChIKey is RDJJNXGFVVKFOW-QNSVNVJESA-N. The full InChI is InChI=1S/C25H33F2N7O2/c1-4-33-17(3)20-12-19(16(2)13-28-20)21-14-34-23(29-15-30-34)24(32-21)36-11-7-5-6-8-18(31-25(33)35)9-10-22(26)27/h12-15,17-18,22H,4-11H2,1-3H3,(H,31,35)/t17-,18?/m1/s1.
What are the key properties of (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
(7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one has a molecular weight of 501.58 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one is sourced from PubChem (CID 167047203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).