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

C35H34FN3O5 — CID 169419139

IUPAC3-[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
SMILESNCCOc1cccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)Cc2ccc(F)c(c2)O4)c1
InChIInChI=1S/C35H34FN3O5/c36-31-11-8-23-18-32(31)44-29-9-10-30-24(20-29)12-15-39(35(41)26-5-2-7-28(22-26)43-17-13-37)34(30)25-4-1-6-27(21-25)42-16-3-14-38-33(40)19-23/h1-2,4-11,18,20-22,34H,3,12-17,19,37H2,(H,38,40)
InChIKeyYQFLMOVEOBYMFC-UHFFFAOYSA-N
MW595.67 g/mol
LogP5.18
Rot. Bonds4

About 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

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 (PubChem CID 169419139) has the molecular formula C35H34FN3O5 and a molecular weight of 595.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID169419139
Molecular FormulaC35H34FN3O5
Molecular Weight595.67 g/mol
Exact Mass595.25
IUPAC Name3-[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
SMILESNCCOc1cccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)Cc2ccc(F)c(c2)O4)c1
InChIInChI=1S/C35H34FN3O5/c36-31-11-8-23-18-32(31)44-29-9-10-30-24(20-29)12-15-39(35(41)26-5-2-7-28(22-26)43-17-13-37)34(30)25-4-1-6-27(21-25)42-16-3-14-38-33(40)19-23/h1-2,4-11,18,20-22,34H,3,12-17,19,37H2,(H,38,40)
InChIKeyYQFLMOVEOBYMFC-UHFFFAOYSA-N
XLogP5.18
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
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-[3-(aminomethyl)benzoyl]-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 131927885
10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-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 171709056
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
15-hydroxy-3-[4-(morpholine-4-carbonyl)benzoyl]-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 131945700
3-(pyrimidine-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one
CID 169416311
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCOc1cccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)Cc2ccc(F)c(c2)O4)c1.
What is the InChIKey of 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?
The InChIKey is YQFLMOVEOBYMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O5/c36-31-11-8-23-18-32(31)44-29-9-10-30-24(20-29)12-15-39(35(41)26-5-2-7-28(22-26)43-17-13-37)34(30)25-4-1-6-27(21-25)42-16-3-14-38-33(40)19-23/h1-2,4-11,18,20-22,34H,3,12-17,19,37H2,(H,38,40).
What are the key properties of 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?
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 has a molecular weight of 595.67 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169419139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).