13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one

C34H31FN2O6 — CID 169421767

IUPAC13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
SMILESCOc1cccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)Cc2ccc(F)c(c2)O4)c1O
InChIInChI=1S/C34H31FN2O6/c1-41-29-8-3-7-27(33(29)39)34(40)37-15-13-22-19-25-10-11-26(22)32(37)23-5-2-6-24(20-23)42-16-4-14-36-31(38)18-21-9-12-28(35)30(17-21)43-25/h2-3,5-12,17,19-20,32,39H,4,13-16,18H2,1H3,(H,36,38)
InChIKeyVOBBXWIRWSXVED-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.56
Rot. Bonds2

About 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one

13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one (PubChem CID 169421767) has the molecular formula C34H31FN2O6 and a molecular weight of 582.63 g/mol. Its IUPAC name is 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one.

Molecular Properties

Compound Name13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
PubChem CID169421767
Molecular FormulaC34H31FN2O6
Molecular Weight582.63 g/mol
Exact Mass582.22
IUPAC Name13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
SMILESCOc1cccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)Cc2ccc(F)c(c2)O4)c1O
InChIInChI=1S/C34H31FN2O6/c1-41-29-8-3-7-27(33(29)39)34(40)37-15-13-22-19-25-10-11-26(22)32(37)23-5-2-6-24(20-23)42-16-4-14-36-31(38)18-21-9-12-28(35)30(17-21)43-25/h2-3,5-12,17,19-20,32,39H,4,13-16,18H2,1H3,(H,36,38)
InChIKeyVOBBXWIRWSXVED-UHFFFAOYSA-N
XLogP5.56
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one with MolForge

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Related Compounds

3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169414060
3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169414459
3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169411167
3-[3-(2-aminoethoxy)benzoyl]-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169419139
3-(2,4-difluoro-3-methoxybenzoyl)-15-hydroxy-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 169417393
10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171713107
3-(2,3-dihydro-1-benzofuran-5-carbonyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170509259
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
9-methoxy-3-(4-methylsulfonylbenzoyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170510971
3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one
CID 166617688
10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171713102
3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one
CID 166624343

Frequently Asked Questions

What is the IUPAC name of 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?
The IUPAC name of 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one (CID 169421767) is 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one.
What is the SMILES notation for 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?
The canonical SMILES for 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one is COc1cccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)Cc2ccc(F)c(c2)O4)c1O.
What is the InChIKey of 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?
The InChIKey is VOBBXWIRWSXVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O6/c1-41-29-8-3-7-27(33(29)39)34(40)37-15-13-22-19-25-10-11-26(22)32(37)23-5-2-6-24(20-23)42-16-4-14-36-31(38)18-21-9-12-28(35)30(17-21)43-25/h2-3,5-12,17,19-20,32,39H,4,13-16,18H2,1H3,(H,36,38).
What are the key properties of 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?
13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one has a molecular weight of 582.63 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-3-(2-hydroxy-3-methoxybenzoyl)-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one is sourced from PubChem (CID 169421767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).