(4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

C27H24FN5O7 — CID 144673389

IUPAC(4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4c(N5C(=O)OCC5Cc5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2CO1
InChIInChI=1S/C27H24FN5O7/c1-13-10-32-18(12-38-13)27(23(34)29-25(36)30-24(27)35)9-15-8-17-21(19(28)20(15)32)40-31-22(17)33-16(11-39-26(33)37)7-14-5-3-2-4-6-14/h2-6,8,13,16,18H,7,9-12H2,1H3,(H2,29,30,34,35,36)/t13-,16?,18?/m1/s1
InChIKeyRBUKAKZAJHXHLC-IMUUDWKMSA-N
MW549.52 g/mol
LogP2.04
Rot. Bonds3

About (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

(4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (PubChem CID 144673389) has the molecular formula C27H24FN5O7 and a molecular weight of 549.52 g/mol. Its IUPAC name is (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
PubChem CID144673389
Molecular FormulaC27H24FN5O7
Molecular Weight549.52 g/mol
Exact Mass549.17
IUPAC Name(4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4c(N5C(=O)OCC5Cc5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2CO1
InChIInChI=1S/C27H24FN5O7/c1-13-10-32-18(12-38-13)27(23(34)29-25(36)30-24(27)35)9-15-8-17-21(19(28)20(15)32)40-31-22(17)33-16(11-39-26(33)37)7-14-5-3-2-4-6-14/h2-6,8,13,16,18H,7,9-12H2,1H3,(H2,29,30,34,35,36)/t13-,16?,18?/m1/s1
InChIKeyRBUKAKZAJHXHLC-IMUUDWKMSA-N
XLogP2.04
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The IUPAC name of (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (CID 144673389) is (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is C[C@@H]1CN2c3c(cc4c(N5C(=O)OCC5Cc5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2CO1.
What is the InChIKey of (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The InChIKey is RBUKAKZAJHXHLC-IMUUDWKMSA-N. The full InChI is InChI=1S/C27H24FN5O7/c1-13-10-32-18(12-38-13)27(23(34)29-25(36)30-24(27)35)9-15-8-17-21(19(28)20(15)32)40-31-22(17)33-16(11-39-26(33)37)7-14-5-3-2-4-6-14/h2-6,8,13,16,18H,7,9-12H2,1H3,(H2,29,30,34,35,36)/t13-,16?,18?/m1/s1.
What are the key properties of (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
(4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione has a molecular weight of 549.52 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R)-13'-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17'-fluoro-4'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is sourced from PubChem (CID 144673389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).