3-[3-(aminomethyl)benzoyl]-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

C34H32FN3O5 — CID 169415530

IUPAC3-[3-(aminomethyl)benzoyl]-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
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)c1cccc(CN)c1)C23
InChIInChI=1S/C34H32FN3O5/c1-41-30-11-6-23-18-31(30)42-15-3-13-37-33(39)28-19-26(8-10-29(28)35)43-25-7-9-27-22(17-25)12-14-38(32(23)27)34(40)24-5-2-4-21(16-24)20-36/h2,4-11,16-19,32H,3,12-15,20,36H2,1H3,(H,37,39)
InChIKeyPYKHBEGBUAEXOA-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.39
Rot. Bonds3

About 3-[3-(aminomethyl)benzoyl]-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

3-[3-(aminomethyl)benzoyl]-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 (PubChem CID 169415530) has the molecular formula C34H32FN3O5 and a molecular weight of 581.64 g/mol. Its IUPAC name is 3-[3-(aminomethyl)benzoyl]-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.

Molecular Properties

Compound Name3-[3-(aminomethyl)benzoyl]-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
PubChem CID169415530
Molecular FormulaC34H32FN3O5
Molecular Weight581.64 g/mol
Exact Mass581.23
IUPAC Name3-[3-(aminomethyl)benzoyl]-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
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)c1cccc(CN)c1)C23
InChIInChI=1S/C34H32FN3O5/c1-41-30-11-6-23-18-31(30)42-15-3-13-37-33(39)28-19-26(8-10-29(28)35)43-25-7-9-27-22(17-25)12-14-38(32(23)27)34(40)24-5-2-4-21(16-24)20-36/h2,4-11,16-19,32H,3,12-15,20,36H2,1H3,(H,37,39)
InChIKeyPYKHBEGBUAEXOA-UHFFFAOYSA-N
XLogP5.39
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-(aminomethyl)benzoyl]-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 with MolForge

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Related Compounds

3-(3-{[(3,4-Dimethoxyphenyl)methyl](2,2-diphenylethyl)amino}propoxy)benzamide
CID 10118997
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CID 16126685
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-5-iodo-3-methoxy(18F)benzamide
CID 16202156
3-[2-({[1-(3,4-Dimethoxyphenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016858
3-[2-({[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017116
Iso-1 F-18
CID 16737780
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-2-(tritritiomethoxy)benzamide
CID 54585420
(6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)(2-fluorophenyl)methanone
CID 3652381
N-(4-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)butyl)-2-methoxy-5-methyl-benzamide
CID 11165837
[N-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-2-(2-fluoro-ethoxy)-5-methyl-benzamide
CID 11223780
N-butyl-2-(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-phenylacetamide
CID 11734173
[1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenyl-methanone
CID 11784859

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)benzoyl]-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?
The IUPAC name of 3-[3-(aminomethyl)benzoyl]-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 169415530) is 3-[3-(aminomethyl)benzoyl]-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.
What is the SMILES notation for 3-[3-(aminomethyl)benzoyl]-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?
The canonical SMILES for 3-[3-(aminomethyl)benzoyl]-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 is COc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)c1cccc(CN)c1)C23.
What is the InChIKey of 3-[3-(aminomethyl)benzoyl]-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?
The InChIKey is PYKHBEGBUAEXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O5/c1-41-30-11-6-23-18-31(30)42-15-3-13-37-33(39)28-19-26(8-10-29(28)35)43-25-7-9-27-22(17-25)12-14-38(32(23)27)34(40)24-5-2-4-21(16-24)20-36/h2,4-11,16-19,32H,3,12-15,20,36H2,1H3,(H,37,39).
What are the key properties of 3-[3-(aminomethyl)benzoyl]-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?
3-[3-(aminomethyl)benzoyl]-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 has a molecular weight of 581.64 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)benzoyl]-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 is sourced from PubChem (CID 169415530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).