14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione

C31H34FN3O7S — CID 135089830

IUPAC14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
SMILESCOc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)CCCNC2=O
InChIInChI=1S/C31H34FN3O7S/c1-41-28-19-23-10-11-27(28)42-25-18-22(17-24(32)20-25)21-34-29(36)9-5-14-35(15-6-13-33-31(23)38)30(37)12-16-43(39,40)26-7-3-2-4-8-26/h2-4,7-8,10-11,17-20H,5-6,9,12-16,21H2,1H3,(H,33,38)(H,34,36)
InChIKeyYKAQWTUMZVGPBC-UHFFFAOYSA-N
MW611.69 g/mol
LogP3.85
Rot. Bonds5

About 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione

14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione (PubChem CID 135089830) has the molecular formula C31H34FN3O7S and a molecular weight of 611.69 g/mol. Its IUPAC name is 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione.

Molecular Properties

Compound Name14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
PubChem CID135089830
Molecular FormulaC31H34FN3O7S
Molecular Weight611.69 g/mol
Exact Mass611.21
IUPAC Name14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
SMILESCOc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)CCCNC2=O
InChIInChI=1S/C31H34FN3O7S/c1-41-28-19-23-10-11-27(28)42-25-18-22(17-24(32)20-25)21-34-29(36)9-5-14-35(15-6-13-33-31(23)38)30(37)12-16-43(39,40)26-7-3-2-4-8-26/h2-4,7-8,10-11,17-20H,5-6,9,12-16,21H2,1H3,(H,33,38)(H,34,36)
InChIKeyYKAQWTUMZVGPBC-UHFFFAOYSA-N
XLogP3.85
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.69
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione with MolForge

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Related Compounds

14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
CID 135111949
5-fluoro-22-methoxy-14-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
CID 135093491
(3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
CID 169415628
7-fluoro-23-methoxy-15-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-10,15,19-triazatricyclo[19.2.2.03,8]pentacosa-1(23),3(8),4,6,21,24-hexaene-11,20-dione
CID 135117844
(10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162634484
1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
CID 62045405
(6S)-13-[3-(4-fluorophenyl)propanoyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131901278
2-(9-fluoro-14-methoxy-4,18-dioxospiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-1'-yl)acetamide
CID 138384407
1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
CID 110675677
23-hydroxy-5-methoxy-12-[3-(2-oxo-1-pyridinyl)propanoyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172666398
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
9-fluoro-14-methoxy-1'-(oxane-4-carbonyl)spiro[2,12,22-trioxa-5,19-diazatetracyclo[21.2.2.17,11.113,17]nonacosa-1(26),7(29),8,10,13,15,17(28),23(27),24-nonaene-3,4'-piperidine]-4,18-dione
CID 138383174

Frequently Asked Questions

What is the IUPAC name of 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione?
The IUPAC name of 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione (CID 135089830) is 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione.
What is the SMILES notation for 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione?
The canonical SMILES for 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione is COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)CCCNC2=O.
What is the InChIKey of 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione?
The InChIKey is YKAQWTUMZVGPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O7S/c1-41-28-19-23-10-11-27(28)42-25-18-22(17-24(32)20-25)21-34-29(36)9-5-14-35(15-6-13-33-31(23)38)30(37)12-16-43(39,40)26-7-3-2-4-8-26/h2-4,7-8,10-11,17-20H,5-6,9,12-16,21H2,1H3,(H,33,38)(H,34,36).
What are the key properties of 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione?
14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione has a molecular weight of 611.69 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(benzenesulfonyl)propanoyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione is sourced from PubChem (CID 135089830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).