2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide

About 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide

2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide (PubChem CID 172952922) has the molecular formula C60H75F2N7O5Si2 and a molecular weight of 1068.47 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name	2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide
PubChem CID	172952922
Molecular Formula	C60H75F2N7O5Si2
Molecular Weight	1068.47 g/mol
Exact Mass	1067.53
IUPAC Name	2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide
SMILES	CC(C)[Si](Oc1c2c(c(C/C(N)=N/O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.CC(C)[Si](Oc1c2c(c(CC#N)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C
InChI	InChI=1S/C30H39FN4O3Si.C30H36FN3O2Si/c1-17(2)39(18(3)4,19(5)6)38-29-27-25(16-35(7)30(27)36)23(14-26(32)34-37)24-13-21(15-33-28(24)29)12-20-8-10-22(31)11-9-20;1-18(2)37(19(3)4,20(5)6)36-29-27-26(17-34(7)30(27)35)24(12-13-32)25-15-22(16-33-28(25)29)14-21-8-10-23(31)11-9-21/h8-11,13,15,17-19,37H,12,14,16H2,1-7H3,(H2,32,34);8-11,15-16,18-20H,12,14,17H2,1-7H3
InChIKey	HWZUXXSWSKEUEV-UHFFFAOYSA-N
XLogP	13.56
TPSA	167.26 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	17
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.47
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide?

The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide (CID 172952922) is 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide.

What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide?

The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide is CC(C)[Si](Oc1c2c(c(C/C(N)=N/O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.CC(C)[Si](Oc1c2c(c(CC#N)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.

What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide?

The InChIKey is HWZUXXSWSKEUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O3Si.C30H36FN3O2Si/c1-17(2)39(18(3)4,19(5)6)38-29-27-25(16-35(7)30(27)36)23(14-26(32)34-37)24-13-21(15-33-28(24)29)12-20-8-10-22(31)11-9-20;1-18(2)37(19(3)4,20(5)6)36-29-27-26(17-34(7)30(27)35)24(12-13-32)25-15-22(16-33-28(25)29)14-21-8-10-23(31)11-9-21/h8-11,13,15,17-19,37H,12,14,16H2,1-7H3,(H2,32,34);8-11,15-16,18-20H,12,14,17H2,1-7H3.

What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide?

Where does this data come from?

All data for 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 172952922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).