2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

C25H28BrFN4O4 — CID 25131960

IUPAC2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILESCc1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCOCC1)CCC2
InChIInChI=1S/C25H28BrFN4O4/c1-14-21(11-18-17-9-15(27)10-19(26)23(17)29-24(18)33)28-20-3-2-4-31(25(34)22(14)20)13-16(32)12-30-5-7-35-8-6-30/h9-11,16,28,32H,2-8,12-13H2,1H3,(H,29,33)/b18-11-/t16-/m0/s1
InChIKeyXEJWXHIPFZZAGL-GYXHFJGISA-N
MW547.43 g/mol
LogP2.80
Rot. Bonds5

About 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 25131960) has the molecular formula C25H28BrFN4O4 and a molecular weight of 547.43 g/mol. Its IUPAC name is 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
PubChem CID25131960
Molecular FormulaC25H28BrFN4O4
Molecular Weight547.43 g/mol
Exact Mass546.13
IUPAC Name2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILESCc1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCOCC1)CCC2
InChIInChI=1S/C25H28BrFN4O4/c1-14-21(11-18-17-9-15(27)10-19(26)23(17)29-24(18)33)28-20-3-2-4-31(25(34)22(14)20)13-16(32)12-30-5-7-35-8-6-30/h9-11,16,28,32H,2-8,12-13H2,1H3,(H,29,33)/b18-11-/t16-/m0/s1
InChIKeyXEJWXHIPFZZAGL-GYXHFJGISA-N
XLogP2.80
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one with MolForge

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Related Compounds

CID 10138259
CID 10138259
CID 25116064
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CID 25114266
CID 25114266
CID 25207322
CID 25207322
CID 87217390
CID 87217390
CID 168280771
CID 168280771
CID 10138260
CID 10138260
CID 67367781
CID 67367781
CID 68526261
CID 68526261
CID 66965363
CID 66965363
CID 10162288
CID 10162288
CID 10225366
CID 10225366

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 25131960) is 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is Cc1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCOCC1)CCC2.
What is the InChIKey of 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The InChIKey is XEJWXHIPFZZAGL-GYXHFJGISA-N. The full InChI is InChI=1S/C25H28BrFN4O4/c1-14-21(11-18-17-9-15(27)10-19(26)23(17)29-24(18)33)28-20-3-2-4-31(25(34)22(14)20)13-16(32)12-30-5-7-35-8-6-30/h9-11,16,28,32H,2-8,12-13H2,1H3,(H,29,33)/b18-11-/t16-/m0/s1.
What are the key properties of 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 547.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 25131960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).