[(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone

C21H27N3O2 — CID 124787744

IUPAC[(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CC[C@H]2CN(CC3CC3)CCO[C@H]2C1
InChIInChI=1S/C21H27N3O2/c25-21(17-3-4-19-16(11-17)5-7-22-19)24-8-6-18-13-23(12-15-1-2-15)9-10-26-20(18)14-24/h3-5,7,11,15,18,20,22H,1-2,6,8-10,12-14H2/t18-,20-/m0/s1
InChIKeyFDKUDFCHXRRHLU-ICSRJNTNSA-N
MW353.47 g/mol
LogP2.74
Rot. Bonds3

About [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone

[(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone (PubChem CID 124787744) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone
PubChem CID124787744
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CC[C@H]2CN(CC3CC3)CCO[C@H]2C1
InChIInChI=1S/C21H27N3O2/c25-21(17-3-4-19-16(11-17)5-7-22-19)24-8-6-18-13-23(12-15-1-2-15)9-10-26-20(18)14-24/h3-5,7,11,15,18,20,22H,1-2,6,8-10,12-14H2/t18-,20-/m0/s1
InChIKeyFDKUDFCHXRRHLU-ICSRJNTNSA-N
XLogP2.74
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone?
The IUPAC name of [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone (CID 124787744) is [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone.
What is the SMILES notation for [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone?
The canonical SMILES for [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone is O=C(c1ccc2[nH]ccc2c1)N1CC[C@H]2CN(CC3CC3)CCO[C@H]2C1.
What is the InChIKey of [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone?
The InChIKey is FDKUDFCHXRRHLU-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(17-3-4-19-16(11-17)5-7-22-19)24-8-6-18-13-23(12-15-1-2-15)9-10-26-20(18)14-24/h3-5,7,11,15,18,20,22H,1-2,6,8-10,12-14H2/t18-,20-/m0/s1.
What are the key properties of [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone?
[(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone has a molecular weight of 353.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 124787744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).