methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate

C25H29FN6O5 — CID 57344554

IUPACmethyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ncc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(O)(CF)CC3)CCO4)cc2[nH]1
InChIInChI=1S/C25H29FN6O5/c1-15-9-16(17-11-19-21(27-12-17)29-22(28-19)30-23(33)36-2)10-18-13-32(7-8-37-20(15)18)24(34)31-5-3-25(35,14-26)4-6-31/h9-12,35H,3-8,13-14H2,1-2H3,(H2,27,28,29,30,33)
InChIKeyJRYKKNHGDHQXQQ-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.22
Rot. Bonds3

About methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate

methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (PubChem CID 57344554) has the molecular formula C25H29FN6O5 and a molecular weight of 512.54 g/mol. Its IUPAC name is methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
PubChem CID57344554
Molecular FormulaC25H29FN6O5
Molecular Weight512.54 g/mol
Exact Mass512.22
IUPAC Namemethyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ncc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(O)(CF)CC3)CCO4)cc2[nH]1
InChIInChI=1S/C25H29FN6O5/c1-15-9-16(17-11-19-21(27-12-17)29-22(28-19)30-23(33)36-2)10-18-13-32(7-8-37-20(15)18)24(34)31-5-3-25(35,14-26)4-6-31/h9-12,35H,3-8,13-14H2,1-2H3,(H2,27,28,29,30,33)
InChIKeyJRYKKNHGDHQXQQ-UHFFFAOYSA-N
XLogP3.22
TPSA132.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (CID 57344554) is methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is COC(=O)Nc1nc2ncc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(O)(CF)CC3)CCO4)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The InChIKey is JRYKKNHGDHQXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O5/c1-15-9-16(17-11-19-21(27-12-17)29-22(28-19)30-23(33)36-2)10-18-13-32(7-8-37-20(15)18)24(34)31-5-3-25(35,14-26)4-6-31/h9-12,35H,3-8,13-14H2,1-2H3,(H2,27,28,29,30,33).
What are the key properties of methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate has a molecular weight of 512.54 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 57344554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).