1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea

C14H16ClN5O2 — CID 59261137

IUPAC1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C14H16ClN5O2/c1-16-14(21)19-9-4-11(15)13-12(5-9)20(2-3-22-13)7-10-6-17-8-18-10/h4-6,8H,2-3,7H2,1H3,(H,17,18)(H2,16,19,21)
InChIKeyRWSGUYVWFXFHLD-UHFFFAOYSA-N
MW321.77 g/mol
LogP2.21
Rot. Bonds3

About 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea

1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea (PubChem CID 59261137) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea.

Molecular Properties

Compound Name1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea
PubChem CID59261137
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C14H16ClN5O2/c1-16-14(21)19-9-4-11(15)13-12(5-9)20(2-3-22-13)7-10-6-17-8-18-10/h4-6,8H,2-3,7H2,1H3,(H,17,18)(H2,16,19,21)
InChIKeyRWSGUYVWFXFHLD-UHFFFAOYSA-N
XLogP2.21
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea?
The IUPAC name of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea (CID 59261137) is 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea.
What is the SMILES notation for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea?
The canonical SMILES for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea is CNC(=O)Nc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea?
The InChIKey is RWSGUYVWFXFHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-16-14(21)19-9-4-11(15)13-12(5-9)20(2-3-22-13)7-10-6-17-8-18-10/h4-6,8H,2-3,7H2,1H3,(H,17,18)(H2,16,19,21).
What are the key properties of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea?
1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea has a molecular weight of 321.77 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea is sourced from PubChem (CID 59261137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).