2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone

C18H26N2O3 — CID 110280935

IUPAC2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1COC2C=CC=CC2O1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C18H26N2O3/c21-18(17-13-22-15-4-1-2-5-16(15)23-17)20-9-3-8-19(10-11-20)12-14-6-7-14/h1-2,4-5,14-17H,3,6-13H2
InChIKeySOEKAQVCQQMZGM-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.21
Rot. Bonds3

About 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone

2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110280935) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID110280935
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1COC2C=CC=CC2O1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C18H26N2O3/c21-18(17-13-22-15-4-1-2-5-16(15)23-17)20-9-3-8-19(10-11-20)12-14-6-7-14/h1-2,4-5,14-17H,3,6-13H2
InChIKeySOEKAQVCQQMZGM-UHFFFAOYSA-N
XLogP1.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone (CID 110280935) is 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone is O=C(C1COC2C=CC=CC2O1)N1CCCN(CC2CC2)CC1.
What is the InChIKey of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SOEKAQVCQQMZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-18(17-13-22-15-4-1-2-5-16(15)23-17)20-9-3-8-19(10-11-20)12-14-6-7-14/h1-2,4-5,14-17H,3,6-13H2.
What are the key properties of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 318.42 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110280935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).