N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide

C16H20ClNO4 — CID 166316760

IUPACN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide
SMILESCOCC1(C(=O)NC2CCCOc3cc(Cl)ccc32)COC1
InChIInChI=1S/C16H20ClNO4/c1-20-8-16(9-21-10-16)15(19)18-13-3-2-6-22-14-7-11(17)4-5-12(13)14/h4-5,7,13H,2-3,6,8-10H2,1H3,(H,18,19)
InChIKeyBOBFGKJBVIBBOJ-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.33
Rot. Bonds4

About N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide (PubChem CID 166316760) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide.

Molecular Properties

Compound NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide
PubChem CID166316760
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide
SMILESCOCC1(C(=O)NC2CCCOc3cc(Cl)ccc32)COC1
InChIInChI=1S/C16H20ClNO4/c1-20-8-16(9-21-10-16)15(19)18-13-3-2-6-22-14-7-11(17)4-5-12(13)14/h4-5,7,13H,2-3,6,8-10H2,1H3,(H,18,19)
InChIKeyBOBFGKJBVIBBOJ-UHFFFAOYSA-N
XLogP2.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide?
The IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide (CID 166316760) is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide.
What is the SMILES notation for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide?
The canonical SMILES for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide is COCC1(C(=O)NC2CCCOc3cc(Cl)ccc32)COC1.
What is the InChIKey of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide?
The InChIKey is BOBFGKJBVIBBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-20-8-16(9-21-10-16)15(19)18-13-3-2-6-22-14-7-11(17)4-5-12(13)14/h4-5,7,13H,2-3,6,8-10H2,1H3,(H,18,19).
What are the key properties of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide?
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide has a molecular weight of 325.79 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide is sourced from PubChem (CID 166316760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).