3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one

C34H30F2N2O6 — CID 170512391

IUPAC3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(C(=O)Cc1cccc(F)c1F)C23
InChIInChI=1S/C34H30F2N2O6/c1-42-29-11-6-22-17-30(29)43-15-3-13-37-34(41)26-19-24(8-10-28(26)39)44-23-7-9-25-20(16-23)12-14-38(33(22)25)31(40)18-21-4-2-5-27(35)32(21)36/h2,4-11,16-17,19,33,39H,3,12-15,18H2,1H3,(H,37,41)
InChIKeySEJFCMGPSHZPAL-UHFFFAOYSA-N
MW600.62 g/mol
LogP5.70
Rot. Bonds3

About 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one

3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (PubChem CID 170512391) has the molecular formula C34H30F2N2O6 and a molecular weight of 600.62 g/mol. Its IUPAC name is 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.

Molecular Properties

Compound Name3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
PubChem CID170512391
Molecular FormulaC34H30F2N2O6
Molecular Weight600.62 g/mol
Exact Mass600.21
IUPAC Name3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(C(=O)Cc1cccc(F)c1F)C23
InChIInChI=1S/C34H30F2N2O6/c1-42-29-11-6-22-17-30(29)43-15-3-13-37-34(41)26-19-24(8-10-28(26)39)44-23-7-9-25-20(16-23)12-14-38(33(22)25)31(40)18-21-4-2-5-27(35)32(21)36/h2,4-11,16-17,19,33,39H,3,12-15,18H2,1H3,(H,37,41)
InChIKeySEJFCMGPSHZPAL-UHFFFAOYSA-N
XLogP5.70
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one with MolForge

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Related Compounds

3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166624008
3-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166615506
3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride
CID 171709059
15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166620645
15-fluoro-24-methoxy-3-[3-(2-oxopyrrolidin-1-yl)propanoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169412116
15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one
CID 166623383
3-(1H-benzimidazole-2-carbonyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169413158
3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166613093
15-fluoro-24-methoxy-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411188
3-(1-ethylpyrazole-4-carbonyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411350
15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166620021
15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166613473

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
The IUPAC name of 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (CID 170512391) is 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.
What is the SMILES notation for 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
The canonical SMILES for 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is COc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(C(=O)Cc1cccc(F)c1F)C23.
What is the InChIKey of 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
The InChIKey is SEJFCMGPSHZPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N2O6/c1-42-29-11-6-22-17-30(29)43-15-3-13-37-34(41)26-19-24(8-10-28(26)39)44-23-7-9-25-20(16-23)12-14-38(33(22)25)31(40)18-21-4-2-5-27(35)32(21)36/h2,4-11,16-17,19,33,39H,3,12-15,18H2,1H3,(H,37,41).
What are the key properties of 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one has a molecular weight of 600.62 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is sourced from PubChem (CID 170512391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).