(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one

C25H33F2N7O4 — CID 163278363

IUPAC(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](CCC(C)(F)F)CCOCCOc2nc(nn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C25H33F2N7O4/c1-5-33-16(2)19-14-18(20(36-4)15-29-19)21-31-23(22-28-9-10-34(22)32-21)38-13-12-37-11-7-17(30-24(33)35)6-8-25(3,26)27/h9-10,14-17H,5-8,11-13H2,1-4H3,(H,30,35)/t16-,17+/m1/s1
InChIKeyCZHIPUSQLWODEU-SJORKVTESA-N
MW533.58 g/mol
LogP3.89
Rot. Bonds5

About (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one

(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (PubChem CID 163278363) has the molecular formula C25H33F2N7O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
PubChem CID163278363
Molecular FormulaC25H33F2N7O4
Molecular Weight533.58 g/mol
Exact Mass533.26
IUPAC Name(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](CCC(C)(F)F)CCOCCOc2nc(nn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C25H33F2N7O4/c1-5-33-16(2)19-14-18(20(36-4)15-29-19)21-31-23(22-28-9-10-34(22)32-21)38-13-12-37-11-7-17(30-24(33)35)6-8-25(3,26)27/h9-10,14-17H,5-8,11-13H2,1-4H3,(H,30,35)/t16-,17+/m1/s1
InChIKeyCZHIPUSQLWODEU-SJORKVTESA-N
XLogP3.89
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (CID 163278363) is (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-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)N[C@@H](CCC(C)(F)F)CCOCCOc2nc(nn3ccnc23)-c2cc(ncc2OC)[C@H]1C.
What is the InChIKey of (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-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 CZHIPUSQLWODEU-SJORKVTESA-N. The full InChI is InChI=1S/C25H33F2N7O4/c1-5-33-16(2)19-14-18(20(36-4)15-29-19)21-31-23(22-28-9-10-34(22)32-21)38-13-12-37-11-7-17(30-24(33)35)6-8-25(3,26)27/h9-10,14-17H,5-8,11-13H2,1-4H3,(H,30,35)/t16-,17+/m1/s1.
What are the key properties of (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-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 533.58 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-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 163278363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).