12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C33H36FN7O — CID 91239472

IUPAC12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC(C)CC1CNC(c2ncc(-c3ccc4c(c3)OCn3c-4c(F)c4cc(-c5cnc(C6CCCN6)[nH]5)ccc43)[nH]2)C1
InChIInChI=1S/C33H36FN7O/c1-18(2)10-19-11-25(36-14-19)33-38-16-27(40-33)21-5-7-22-29(13-21)42-17-41-28-8-6-20(12-23(28)30(34)31(22)41)26-15-37-32(39-26)24-4-3-9-35-24/h5-8,12-13,15-16,18-19,24-25,35-36H,3-4,9-11,14,17H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyDUAWDLAWRQQQNT-UHFFFAOYSA-N
MW565.70 g/mol
LogP6.70
Rot. Bonds6

About 12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 91239472) has the molecular formula C33H36FN7O and a molecular weight of 565.70 g/mol. Its IUPAC name is 12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID91239472
Molecular FormulaC33H36FN7O
Molecular Weight565.70 g/mol
Exact Mass565.30
IUPAC Name12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC(C)CC1CNC(c2ncc(-c3ccc4c(c3)OCn3c-4c(F)c4cc(-c5cnc(C6CCCN6)[nH]5)ccc43)[nH]2)C1
InChIInChI=1S/C33H36FN7O/c1-18(2)10-19-11-25(36-14-19)33-38-16-27(40-33)21-5-7-22-29(13-21)42-17-41-28-8-6-20(12-23(28)30(34)31(22)41)26-15-37-32(39-26)24-4-3-9-35-24/h5-8,12-13,15-16,18-19,24-25,35-36H,3-4,9-11,14,17H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyDUAWDLAWRQQQNT-UHFFFAOYSA-N
XLogP6.70
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 91239472) is 12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is CC(C)CC1CNC(c2ncc(-c3ccc4c(c3)OCn3c-4c(F)c4cc(-c5cnc(C6CCCN6)[nH]5)ccc43)[nH]2)C1.
What is the InChIKey of 12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is DUAWDLAWRQQQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O/c1-18(2)10-19-11-25(36-14-19)33-38-16-27(40-33)21-5-7-22-29(13-21)42-17-41-28-8-6-20(12-23(28)30(34)31(22)41)26-15-37-32(39-26)24-4-3-9-35-24/h5-8,12-13,15-16,18-19,24-25,35-36H,3-4,9-11,14,17H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of 12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 565.70 g/mol, XLogP of 6.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-3-[2-[4-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 91239472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).