N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C24H23FN4O2 — CID 134806556

IUPACN-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C24H23FN4O2/c25-19-3-1-2-16(13-19)14-27-23(30)24-28-21-7-10-29(11-8-22(21)31-24)15-17-4-5-20-18(12-17)6-9-26-20/h1-6,9,12-13,26H,7-8,10-11,14-15H2,(H,27,30)
InChIKeyGYBAPFPZEKSBOW-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.83
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806556) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806556
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC NameN-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C24H23FN4O2/c25-19-3-1-2-16(13-19)14-27-23(30)24-28-21-7-10-29(11-8-22(21)31-24)15-17-4-5-20-18(12-17)6-9-26-20/h1-6,9,12-13,26H,7-8,10-11,14-15H2,(H,27,30)
InChIKeyGYBAPFPZEKSBOW-UHFFFAOYSA-N
XLogP3.83
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806205
6-[(2,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808623
6-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805543
6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808613
6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805538
6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807995
N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808600
6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805216
6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806551
6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806560
6-(3-phenylpropyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808287
N-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134809579

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806556) is N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is GYBAPFPZEKSBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c25-19-3-1-2-16(13-19)14-27-23(30)24-28-21-7-10-29(11-8-22(21)31-24)15-17-4-5-20-18(12-17)6-9-26-20/h1-6,9,12-13,26H,7-8,10-11,14-15H2,(H,27,30).
What are the key properties of N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-6-(1H-indol-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).