N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide

C18H25N3O2 — CID 121346724

IUPACN-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide
SMILESCc1cccn2c(C(C)(C)NC(=O)C3CNCCOC3)ccc12
InChIInChI=1S/C18H25N3O2/c1-13-5-4-9-21-15(13)6-7-16(21)18(2,3)20-17(22)14-11-19-8-10-23-12-14/h4-7,9,14,19H,8,10-12H2,1-3H3,(H,20,22)
InChIKeyKQTPABDFDBSBKM-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.84
Rot. Bonds3

About N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide

N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide (PubChem CID 121346724) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide.

Molecular Properties

Compound NameN-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide
PubChem CID121346724
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC NameN-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide
SMILESCc1cccn2c(C(C)(C)NC(=O)C3CNCCOC3)ccc12
InChIInChI=1S/C18H25N3O2/c1-13-5-4-9-21-15(13)6-7-16(21)18(2,3)20-17(22)14-11-19-8-10-23-12-14/h4-7,9,14,19H,8,10-12H2,1-3H3,(H,20,22)
InChIKeyKQTPABDFDBSBKM-UHFFFAOYSA-N
XLogP1.84
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
The IUPAC name of N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide (CID 121346724) is N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
The canonical SMILES for N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide is Cc1cccn2c(C(C)(C)NC(=O)C3CNCCOC3)ccc12.
What is the InChIKey of N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
The InChIKey is KQTPABDFDBSBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13-5-4-9-21-15(13)6-7-16(21)18(2,3)20-17(22)14-11-19-8-10-23-12-14/h4-7,9,14,19H,8,10-12H2,1-3H3,(H,20,22).
What are the key properties of N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-methylindolizin-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 121346724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).