(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

C30H39FN4O6 — CID 131901278

IUPAC(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
SMILESCOc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)CCc1ccc(F)cc1)CCCNC2=O
InChIInChI=1S/C30H39FN4O6/c1-21-30(39)34(2)16-4-5-17-35(28(37)14-9-22-7-11-24(31)12-8-22)18-6-15-32-29(38)23-10-13-25(26(19-23)40-3)41-20-27(36)33-21/h7-8,10-13,19,21H,4-6,9,14-18,20H2,1-3H3,(H,32,38)(H,33,36)/t21-/m0/s1
InChIKeyUSJPNSICRZAKOO-NRFANRHFSA-N
MW570.66 g/mol
LogP2.55
Rot. Bonds4

About (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

(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 (PubChem CID 131901278) has the molecular formula C30H39FN4O6 and a molecular weight of 570.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131901278
Molecular FormulaC30H39FN4O6
Molecular Weight570.66 g/mol
Exact Mass570.29
IUPAC Name(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
SMILESCOc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)CCc1ccc(F)cc1)CCCNC2=O
InChIInChI=1S/C30H39FN4O6/c1-21-30(39)34(2)16-4-5-17-35(28(37)14-9-22-7-11-24(31)12-8-22)18-6-15-32-29(38)23-10-13-25(26(19-23)40-3)41-20-27(36)33-21/h7-8,10-13,19,21H,4-6,9,14-18,20H2,1-3H3,(H,32,38)(H,33,36)/t21-/m0/s1
InChIKeyUSJPNSICRZAKOO-NRFANRHFSA-N
XLogP2.55
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

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Related Compounds

(6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131934619
(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-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 131929142
(6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131952061
(6S)-21-hydroxy-13-(2-methoxyacetyl)-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione
CID 131927988
(6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131925301
(6S)-24-methoxy-6,8-dimethyl-13-[(2S)-piperidine-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131941893
(6S)-24-methoxy-6,8-dimethyl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131918264
(6S)-13-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-21-hydroxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione
CID 131935679
(6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione
CID 131926037
(6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131901214
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)CCc1ccc(F)cc1)CCCNC2=O.
What is the InChIKey of (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?
The InChIKey is USJPNSICRZAKOO-NRFANRHFSA-N. The full InChI is InChI=1S/C30H39FN4O6/c1-21-30(39)34(2)16-4-5-17-35(28(37)14-9-22-7-11-24(31)12-8-22)18-6-15-32-29(38)23-10-13-25(26(19-23)40-3)41-20-27(36)33-21/h7-8,10-13,19,21H,4-6,9,14-18,20H2,1-3H3,(H,32,38)(H,33,36)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.66 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131901278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).