4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one

C30H32FN3O5 — CID 67137280

IUPAC4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)c1cccn1-2
InChIInChI=1S/C30H32FN3O5/c1-6-37-24-13-18-14-33(29(32)25(18)26(31)28(24)38-7-2)15-22(35)17-11-19(30(3,4)5)27-21(12-17)34-10-8-9-20(34)23(36)16-39-27/h8-13,32H,6-7,14-16H2,1-5H3/b32-29-
InChIKeyRPFNVXBAPRAXOC-OVXWJCGASA-N
MW533.60 g/mol
LogP5.31
Rot. Bonds7

About 4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one

4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (PubChem CID 67137280) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one.

Molecular Properties

Compound Name4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
PubChem CID67137280
Molecular FormulaC30H32FN3O5
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)c1cccn1-2
InChIInChI=1S/C30H32FN3O5/c1-6-37-24-13-18-14-33(29(32)25(18)26(31)28(24)38-7-2)15-22(35)17-11-19(30(3,4)5)27-21(12-17)34-10-8-9-20(34)23(36)16-39-27/h8-13,32H,6-7,14-16H2,1-5H3/b32-29-
InChIKeyRPFNVXBAPRAXOC-OVXWJCGASA-N
XLogP5.31
TPSA93.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?
The IUPAC name of 4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (CID 67137280) is 4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one.
What is the SMILES notation for 4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?
The canonical SMILES for 4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)c1cccn1-2.
What is the InChIKey of 4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?
The InChIKey is RPFNVXBAPRAXOC-OVXWJCGASA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-6-37-24-13-18-14-33(29(32)25(18)26(31)28(24)38-7-2)15-22(35)17-11-19(30(3,4)5)27-21(12-17)34-10-8-9-20(34)23(36)16-39-27/h8-13,32H,6-7,14-16H2,1-5H3/b32-29-.
What are the key properties of 4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?
4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one has a molecular weight of 533.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one is sourced from PubChem (CID 67137280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).