(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one

C25H32F2N6O3 — CID 163279007

IUPAC(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](CCC(C)(F)F)CCOCCOc2nc(cc3ccnn23)-c2ccnc(c2)[C@H]1C
InChIInChI=1S/C25H32F2N6O3/c1-4-32-17(2)21-15-18(6-10-28-21)22-16-20-7-11-29-33(20)24(31-22)36-14-13-35-12-8-19(30-23(32)34)5-9-25(3,26)27/h6-7,10-11,15-17,19H,4-5,8-9,12-14H2,1-3H3,(H,30,34)/t17-,19+/m1/s1
InChIKeyYUARDLVSUBRLFK-MJGOQNOKSA-N
MW502.57 g/mol
LogP4.49
Rot. Bonds4

About (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one

(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one (PubChem CID 163279007) has the molecular formula C25H32F2N6O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one.

Molecular Properties

Compound Name(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
PubChem CID163279007
Molecular FormulaC25H32F2N6O3
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](CCC(C)(F)F)CCOCCOc2nc(cc3ccnn23)-c2ccnc(c2)[C@H]1C
InChIInChI=1S/C25H32F2N6O3/c1-4-32-17(2)21-15-18(6-10-28-21)22-16-20-7-11-29-33(20)24(31-22)36-14-13-35-12-8-19(30-23(32)34)5-9-25(3,26)27/h6-7,10-11,15-17,19H,4-5,8-9,12-14H2,1-3H3,(H,30,34)/t17-,19+/m1/s1
InChIKeyYUARDLVSUBRLFK-MJGOQNOKSA-N
XLogP4.49
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one?
The IUPAC name of (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one (CID 163279007) is (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one.
What is the SMILES notation for (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one?
The canonical SMILES for (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one is CCN1C(=O)N[C@@H](CCC(C)(F)F)CCOCCOc2nc(cc3ccnn23)-c2ccnc(c2)[C@H]1C.
What is the InChIKey of (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one?
The InChIKey is YUARDLVSUBRLFK-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H32F2N6O3/c1-4-32-17(2)21-15-18(6-10-28-21)22-16-20-7-11-29-33(20)24(31-22)36-14-13-35-12-8-19(30-23(32)34)5-9-25(3,26)27/h6-7,10-11,15-17,19H,4-5,8-9,12-14H2,1-3H3,(H,30,34)/t17-,19+/m1/s1.
What are the key properties of (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one?
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one has a molecular weight of 502.57 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one is sourced from PubChem (CID 163279007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).