6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C23H20ClF2N3O3 — CID 147467242

IUPAC6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCn1cc(C2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c2cc(Cl)c(F)cc21
InChIInChI=1S/C23H20ClF2N3O3/c1-28-10-15(13-6-16(24)18(26)8-20(13)28)12-2-4-29(5-3-12)23(31)14-7-19-21(9-17(14)25)32-11-22(30)27-19/h6-10,12H,2-5,11H2,1H3,(H,27,30)
InChIKeyFBBDYKKRDXSQHP-UHFFFAOYSA-N
MW459.88 g/mol
LogP4.46
Rot. Bonds2

About 6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 147467242) has the molecular formula C23H20ClF2N3O3 and a molecular weight of 459.88 g/mol. Its IUPAC name is 6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID147467242
Molecular FormulaC23H20ClF2N3O3
Molecular Weight459.88 g/mol
Exact Mass459.12
IUPAC Name6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCn1cc(C2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c2cc(Cl)c(F)cc21
InChIInChI=1S/C23H20ClF2N3O3/c1-28-10-15(13-6-16(24)18(26)8-20(13)28)12-2-4-29(5-3-12)23(31)14-7-19-21(9-17(14)25)32-11-22(30)27-19/h6-10,12H,2-5,11H2,1H3,(H,27,30)
InChIKeyFBBDYKKRDXSQHP-UHFFFAOYSA-N
XLogP4.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 147467242) is 6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is Cn1cc(C2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c2cc(Cl)c(F)cc21.
What is the InChIKey of 6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is FBBDYKKRDXSQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3/c1-28-10-15(13-6-16(24)18(26)8-20(13)28)12-2-4-29(5-3-12)23(31)14-7-19-21(9-17(14)25)32-11-22(30)27-19/h6-10,12H,2-5,11H2,1H3,(H,27,30).
What are the key properties of 6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 459.88 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-chloro-6-fluoro-1-methylindol-3-yl)piperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 147467242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).