(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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

C24H31F2N7O3 — CID 163278055

IUPAC(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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)N[C@@H](CCC(C)(F)F)CCOCCOc2nc(cn3ncnc23)-c2ccnc(c2)[C@H]1C
InChIInChI=1S/C24H31F2N7O3/c1-4-32-16(2)19-13-17(6-9-27-19)20-14-33-21(28-15-29-33)22(31-20)36-12-11-35-10-7-18(30-23(32)34)5-8-24(3,25)26/h6,9,13-16,18H,4-5,7-8,10-12H2,1-3H3,(H,30,34)/t16-,18+/m1/s1
InChIKeyHBZVJLRLVBLMBW-AEFFLSMTSA-N
MW503.55 g/mol
LogP3.88
Rot. Bonds4

About (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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 163278055) has the molecular formula C24H31F2N7O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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 CID163278055
Molecular FormulaC24H31F2N7O3
Molecular Weight503.55 g/mol
Exact Mass503.25
IUPAC Name(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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)N[C@@H](CCC(C)(F)F)CCOCCOc2nc(cn3ncnc23)-c2ccnc(c2)[C@H]1C
InChIInChI=1S/C24H31F2N7O3/c1-4-32-16(2)19-13-17(6-9-27-19)20-14-33-21(28-15-29-33)22(31-20)36-12-11-35-10-7-18(30-23(32)34)5-8-24(3,25)26/h6,9,13-16,18H,4-5,7-8,10-12H2,1-3H3,(H,30,34)/t16-,18+/m1/s1
InChIKeyHBZVJLRLVBLMBW-AEFFLSMTSA-N
XLogP3.88
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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 163278055) is (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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)N[C@@H](CCC(C)(F)F)CCOCCOc2nc(cn3ncnc23)-c2ccnc(c2)[C@H]1C.
What is the InChIKey of (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-14,17-dioxa-5,8,10,20,22,23,25-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 HBZVJLRLVBLMBW-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H31F2N7O3/c1-4-32-16(2)19-13-17(6-9-27-19)20-14-33-21(28-15-29-33)22(31-20)36-12-11-35-10-7-18(30-23(32)34)5-8-24(3,25)26/h6,9,13-16,18H,4-5,7-8,10-12H2,1-3H3,(H,30,34)/t16-,18+/m1/s1.
What are the key properties of (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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,11S)-11-(3,3-difluorobutyl)-8-ethyl-7-methyl-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 503.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-5,8,10,20,22,23,25-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 163278055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).