[(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide

C18H16FN3O4S — CID 155516050

IUPAC[(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C18H16FN3O4S/c19-13-3-4-16-17(8-13)26-9-14(10-27(20,24)25)22(16)18(23)12-2-1-11-5-6-21-15(11)7-12/h1-8,14,21H,9-10H2,(H2,20,24,25)/t14-/m1/s1
InChIKeyWWTZCUBJPLJNNS-CQSZACIVSA-N
MW389.41 g/mol
LogP2.00
Rot. Bonds3

About [(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide

[(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide (PubChem CID 155516050) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is [(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
PubChem CID155516050
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name[(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C18H16FN3O4S/c19-13-3-4-16-17(8-13)26-9-14(10-27(20,24)25)22(16)18(23)12-2-1-11-5-6-21-15(11)7-12/h1-8,14,21H,9-10H2,(H2,20,24,25)/t14-/m1/s1
InChIKeyWWTZCUBJPLJNNS-CQSZACIVSA-N
XLogP2.00
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide?
The IUPAC name of [(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide (CID 155516050) is [(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide?
The canonical SMILES for [(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide is NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of [(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide?
The InChIKey is WWTZCUBJPLJNNS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c19-13-3-4-16-17(8-13)26-9-14(10-27(20,24)25)22(16)18(23)12-2-1-11-5-6-21-15(11)7-12/h1-8,14,21H,9-10H2,(H2,20,24,25)/t14-/m1/s1.
What are the key properties of [(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide?
[(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide has a molecular weight of 389.41 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-fluoro-4-(1H-indole-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide is sourced from PubChem (CID 155516050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).