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

C26H34F2N6O4 — CID 163279041

IUPAC(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-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)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C26H34F2N6O4/c1-5-33-17(2)21-15-20(23(36-4)16-29-21)22-14-19-7-10-30-34(19)25(32-22)38-13-12-37-11-8-18(31-24(33)35)6-9-26(3,27)28/h7,10,14-18H,5-6,8-9,11-13H2,1-4H3,(H,31,35)/t17-,18+/m1/s1
InChIKeyPGNHVYRQJPGZAU-MSOLQXFVSA-N
MW532.59 g/mol
LogP4.50
Rot. Bonds5

About (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-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-3-methoxy-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 163279041) has the molecular formula C26H34F2N6O4 and a molecular weight of 532.59 g/mol. Its IUPAC name is (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-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-3-methoxy-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 CID163279041
Molecular FormulaC26H34F2N6O4
Molecular Weight532.59 g/mol
Exact Mass532.26
IUPAC Name(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-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)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C26H34F2N6O4/c1-5-33-17(2)21-15-20(23(36-4)16-29-21)22-14-19-7-10-30-34(19)25(32-22)38-13-12-37-11-8-18(31-24(33)35)6-9-26(3,27)28/h7,10,14-18H,5-6,8-9,11-13H2,1-4H3,(H,31,35)/t17-,18+/m1/s1
InChIKeyPGNHVYRQJPGZAU-MSOLQXFVSA-N
XLogP4.50
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-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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Related Compounds

(7R,11S)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-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 163278998
(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
4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 6539449
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-13,17-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 168281665
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazolo[1,5-a]pyridin-7-amine
CID 10208705
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-7-(2-methoxyethoxy)pyrazolo[1,5-a]pyridin-5-amine
CID 10280046
N-[6-(6-amino-5-ethoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 59251850
N-[6-[6-amino-5-(2-methoxyethoxy)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 59252083
2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-(1-pyridin-3-ylethyl)acetamide
CID 67209575
2-[1-methyl-3-pyridin-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-[(1S)-1-phenylethyl]acetamide
CID 70818984

Frequently Asked Questions

What is the IUPAC name of (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,19,20,25-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-3-methoxy-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 163279041) is (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-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-3-methoxy-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-3-methoxy-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)-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-5,8,10,19,20,25-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 PGNHVYRQJPGZAU-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H34F2N6O4/c1-5-33-17(2)21-15-20(23(36-4)16-29-21)22-14-19-7-10-30-34(19)25(32-22)38-13-12-37-11-8-18(31-24(33)35)6-9-26(3,27)28/h7,10,14-18H,5-6,8-9,11-13H2,1-4H3,(H,31,35)/t17-,18+/m1/s1.
What are the key properties of (7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,19,20,25-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-3-methoxy-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 532.59 g/mol, XLogP of 4.50, 5 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-3-methoxy-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 163279041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).