7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one

C22H23FN2O3 — CID 155518137

IUPAC7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CC2
InChIInChI=1S/C22H23FN2O3/c1-13(2)9-17-12-28-20-11-16(23)6-7-19(20)25(17)22(27)15-4-3-14-5-8-21(26)24-18(14)10-15/h3-4,6-7,10-11,13,17H,5,8-9,12H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyNFJHLNVAXBXQAY-KRWDZBQOSA-N
MW382.44 g/mol
LogP4.16
Rot. Bonds3

About 7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one

7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 155518137) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID155518137
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CC2
InChIInChI=1S/C22H23FN2O3/c1-13(2)9-17-12-28-20-11-16(23)6-7-19(20)25(17)22(27)15-4-3-14-5-8-21(26)24-18(14)10-15/h3-4,6-7,10-11,13,17H,5,8-9,12H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyNFJHLNVAXBXQAY-KRWDZBQOSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one (CID 155518137) is 7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one is CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CC2.
What is the InChIKey of 7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is NFJHLNVAXBXQAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-13(2)9-17-12-28-20-11-16(23)6-7-19(20)25(17)22(27)15-4-3-14-5-8-21(26)24-18(14)10-15/h3-4,6-7,10-11,13,17H,5,8-9,12H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of 7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 382.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-7-fluoro-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 155518137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).