2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

C32H35F2N5O2 — CID 140621005

IUPAC2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCn1c(/C=C2\C(=O)Nc3cc(NCc4ccc(F)cc4)c(F)cc32)cc2c1CCCN(CCN1CCCCC1)C2=O
InChIInChI=1S/C32H35F2N5O2/c1-37-23(17-26-30(37)6-5-13-39(32(26)41)15-14-38-11-3-2-4-12-38)16-25-24-18-27(34)29(19-28(24)36-31(25)40)35-20-21-7-9-22(33)10-8-21/h7-10,16-19,35H,2-6,11-15,20H2,1H3,(H,36,40)/b25-16-
InChIKeyJUAQIVLZYBRITF-XYGWBWBKSA-N
MW559.66 g/mol
LogP5.28
Rot. Bonds7

About 2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 140621005) has the molecular formula C32H35F2N5O2 and a molecular weight of 559.66 g/mol. Its IUPAC name is 2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID140621005
Molecular FormulaC32H35F2N5O2
Molecular Weight559.66 g/mol
Exact Mass559.28
IUPAC Name2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCn1c(/C=C2\C(=O)Nc3cc(NCc4ccc(F)cc4)c(F)cc32)cc2c1CCCN(CCN1CCCCC1)C2=O
InChIInChI=1S/C32H35F2N5O2/c1-37-23(17-26-30(37)6-5-13-39(32(26)41)15-14-38-11-3-2-4-12-38)16-25-24-18-27(34)29(19-28(24)36-31(25)40)35-20-21-7-9-22(33)10-8-21/h7-10,16-19,35H,2-6,11-15,20H2,1H3,(H,36,40)/b25-16-
InChIKeyJUAQIVLZYBRITF-XYGWBWBKSA-N
XLogP5.28
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 140621005) is 2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is Cn1c(/C=C2\C(=O)Nc3cc(NCc4ccc(F)cc4)c(F)cc32)cc2c1CCCN(CCN1CCCCC1)C2=O.
What is the InChIKey of 2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is JUAQIVLZYBRITF-XYGWBWBKSA-N. The full InChI is InChI=1S/C32H35F2N5O2/c1-37-23(17-26-30(37)6-5-13-39(32(26)41)15-14-38-11-3-2-4-12-38)16-25-24-18-27(34)29(19-28(24)36-31(25)40)35-20-21-7-9-22(33)10-8-21/h7-10,16-19,35H,2-6,11-15,20H2,1H3,(H,36,40)/b25-16-.
What are the key properties of 2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 559.66 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[5-fluoro-6-[(4-fluorophenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1-methyl-5-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 140621005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).