2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde

C32H28F2N4O7 — CID 163648758

IUPAC2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde
SMILESCOc1ccc(CN(C)C[C@@]2(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COCc3ccccc3)C2=O)c(C=O)c1F
InChIInChI=1S/C32H28F2N4O7/c1-37(13-19-8-9-23(43-2)26(33)22(19)14-39)16-32(24-11-20-10-21-12-35-29(40)25(21)27(34)28(20)45-24)30(41)38(31(42)36-32)17-44-15-18-6-4-3-5-7-18/h3-11,14H,12-13,15-17H2,1-2H3,(H,35,40)(H,36,42)/t32-/m0/s1
InChIKeyIKKYUONLPVACTL-YTTGMZPUSA-N
MW618.59 g/mol
LogP3.83
Rot. Bonds11

About 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde

2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde (PubChem CID 163648758) has the molecular formula C32H28F2N4O7 and a molecular weight of 618.59 g/mol. Its IUPAC name is 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde
PubChem CID163648758
Molecular FormulaC32H28F2N4O7
Molecular Weight618.59 g/mol
Exact Mass618.19
IUPAC Name2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde
SMILESCOc1ccc(CN(C)C[C@@]2(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COCc3ccccc3)C2=O)c(C=O)c1F
InChIInChI=1S/C32H28F2N4O7/c1-37(13-19-8-9-23(43-2)26(33)22(19)14-39)16-32(24-11-20-10-21-12-35-29(40)25(21)27(34)28(20)45-24)30(41)38(31(42)36-32)17-44-15-18-6-4-3-5-7-18/h3-11,14H,12-13,15-17H2,1-2H3,(H,35,40)(H,36,42)/t32-/m0/s1
InChIKeyIKKYUONLPVACTL-YTTGMZPUSA-N
XLogP3.83
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde?
The IUPAC name of 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde (CID 163648758) is 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde?
The canonical SMILES for 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde is COc1ccc(CN(C)C[C@@]2(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COCc3ccccc3)C2=O)c(C=O)c1F.
What is the InChIKey of 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde?
The InChIKey is IKKYUONLPVACTL-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H28F2N4O7/c1-37(13-19-8-9-23(43-2)26(33)22(19)14-39)16-32(24-11-20-10-21-12-35-29(40)25(21)27(34)28(20)45-24)30(41)38(31(42)36-32)17-44-15-18-6-4-3-5-7-18/h3-11,14H,12-13,15-17H2,1-2H3,(H,35,40)(H,36,42)/t32-/m0/s1.
What are the key properties of 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde?
2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde has a molecular weight of 618.59 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[[(4S)-4-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-2,5-dioxo-1-(phenylmethoxymethyl)imidazolidin-4-yl]methyl-methylamino]methyl]-3-methoxybenzaldehyde is sourced from PubChem (CID 163648758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).