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;hydrobromide

C30H33BrFN3O5 — CID 67137279

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;hydrobromide
SMILESBr.[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.BrH/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;1H/b32-29-;
InChIKeyLHWOHGUZGCPGDI-ILHCEFDCSA-N
MW614.51 g/mol
LogP5.89
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;hydrobromide

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;hydrobromide (PubChem CID 67137279) has the molecular formula C30H33BrFN3O5 and a molecular weight of 614.51 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;hydrobromide.

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;hydrobromide
PubChem CID67137279
Molecular FormulaC30H33BrFN3O5
Molecular Weight614.51 g/mol
Exact Mass613.16
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;hydrobromide
SMILESBr.[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.BrH/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;1H/b32-29-;
InChIKeyLHWOHGUZGCPGDI-ILHCEFDCSA-N
XLogP5.89
TPSA93.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.51
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(7-tert-butyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67136922
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
1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67138065
4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
CID 67138408
1-(7-tert-butyl-2-methyl-1,3-benzoxazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67138836
1-[3-tert-butyl-4-methoxy-5-[(2-methoxy-3-pyridinyl)methylamino]phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 69460429
2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone
CID 90713164
2-(1-Amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone
CID 90806850
2-(1-Amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 90893134
2-(1-Amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone
CID 90940027
2-(1-Amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone
CID 91056143
1-(3-Amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone
CID 91080069

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;hydrobromide?
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;hydrobromide (CID 67137279) 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;hydrobromide.
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;hydrobromide?
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;hydrobromide is Br.[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;hydrobromide?
The InChIKey is LHWOHGUZGCPGDI-ILHCEFDCSA-N. The full InChI is InChI=1S/C30H32FN3O5.BrH/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;1H/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;hydrobromide?
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;hydrobromide has a molecular weight of 614.51 g/mol, XLogP of 5.89, 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;hydrobromide is sourced from PubChem (CID 67137279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).