(7R)-11-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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

C25H33F2N7O3 — CID 163278219

IUPAC(7R)-11-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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(CC(F)(F)CC)CCOCCOc2nc(cn3ncnc23)-c2cc(ncc2C)[C@H]1C
InChIInChI=1S/C25H33F2N7O3/c1-5-25(26,27)12-18-7-8-36-9-10-37-23-22-29-15-30-34(22)14-21(32-23)19-11-20(28-13-16(19)3)17(4)33(6-2)24(35)31-18/h11,13-15,17-18H,5-10,12H2,1-4H3,(H,31,35)/t17-,18?/m1/s1
InChIKeyDKVBAJODSVETGD-QNSVNVJESA-N
MW517.58 g/mol
LogP4.19
Rot. Bonds4

About (7R)-11-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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 163278219) has the molecular formula C25H33F2N7O3 and a molecular weight of 517.58 g/mol. Its IUPAC name is (7R)-11-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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 CID163278219
Molecular FormulaC25H33F2N7O3
Molecular Weight517.58 g/mol
Exact Mass517.26
IUPAC Name(7R)-11-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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(CC(F)(F)CC)CCOCCOc2nc(cn3ncnc23)-c2cc(ncc2C)[C@H]1C
InChIInChI=1S/C25H33F2N7O3/c1-5-25(26,27)12-18-7-8-36-9-10-37-23-22-29-15-30-34(22)14-21(32-23)19-11-20(28-13-16(19)3)17(4)33(6-2)24(35)31-18/h11,13-15,17-18H,5-10,12H2,1-4H3,(H,31,35)/t17-,18?/m1/s1
InChIKeyDKVBAJODSVETGD-QNSVNVJESA-N
XLogP4.19
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7R)-11-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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 163278219) is (7R)-11-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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(CC(F)(F)CC)CCOCCOc2nc(cn3ncnc23)-c2cc(ncc2C)[C@H]1C.
What is the InChIKey of (7R)-11-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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 DKVBAJODSVETGD-QNSVNVJESA-N. The full InChI is InChI=1S/C25H33F2N7O3/c1-5-25(26,27)12-18-7-8-36-9-10-37-23-22-29-15-30-34(22)14-21(32-23)19-11-20(28-13-16(19)3)17(4)33(6-2)24(35)31-18/h11,13-15,17-18H,5-10,12H2,1-4H3,(H,31,35)/t17-,18?/m1/s1.
What are the key properties of (7R)-11-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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 517.58 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-11-(2,2-difluorobutyl)-8-ethyl-3,7-dimethyl-14,17-dioxa-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 163278219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).