2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C25H28FN5O3 — CID 139502694

IUPAC2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESO=c1ccc2ccc(=O)n3c2n1CC3CN1CCC(NCc2cc3c(cc2F)OCCN3)CC1
InChIInChI=1S/C25H28FN5O3/c26-20-12-22-21(27-7-10-34-22)11-17(20)13-28-18-5-8-29(9-6-18)14-19-15-30-23(32)3-1-16-2-4-24(33)31(19)25(16)30/h1-4,11-12,18-19,27-28H,5-10,13-15H2
InChIKeyYRKQDQGXPHDTBZ-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.92
Rot. Bonds5

About 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 139502694) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID139502694
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESO=c1ccc2ccc(=O)n3c2n1CC3CN1CCC(NCc2cc3c(cc2F)OCCN3)CC1
InChIInChI=1S/C25H28FN5O3/c26-20-12-22-21(27-7-10-34-22)11-17(20)13-28-18-5-8-29(9-6-18)14-19-15-30-23(32)3-1-16-2-4-24(33)31(19)25(16)30/h1-4,11-12,18-19,27-28H,5-10,13-15H2
InChIKeyYRKQDQGXPHDTBZ-UHFFFAOYSA-N
XLogP1.92
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 25100356
(2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68600762
(2R)-2-[[4-(3,4-dihydro-2H-chromen-7-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68597820
3-[[4-(2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891049
(2R)-2-[[4-(5,6,7,8-tetrahydroisoquinolin-3-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 25101724
2-[[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 139502688
(2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44513250
(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 59351838
(2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68598843
2-[[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 75103792
5-[[[1-[[(3R)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl]methyl]piperidin-4-yl]amino]methyl]-2-fluorobenzonitrile
CID 44515098
(3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride
CID 68556054

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 139502694) is 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is O=c1ccc2ccc(=O)n3c2n1CC3CN1CCC(NCc2cc3c(cc2F)OCCN3)CC1.
What is the InChIKey of 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is YRKQDQGXPHDTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c26-20-12-22-21(27-7-10-34-22)11-17(20)13-28-18-5-8-29(9-6-18)14-19-15-30-23(32)3-1-16-2-4-24(33)31(19)25(16)30/h1-4,11-12,18-19,27-28H,5-10,13-15H2.
What are the key properties of 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 465.53 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 139502694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).