(3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one

C10H11FN2O — CID 129390859

IUPAC(3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESN[C@H]1CCc2c(F)cccc2NC1=O
InChIInChI=1S/C10H11FN2O/c11-7-2-1-3-9-6(7)4-5-8(12)10(14)13-9/h1-3,8H,4-5,12H2,(H,13,14)/t8-/m0/s1
InChIKeyMXMZKWCMCAQUQR-QMMMGPOBSA-N
MW194.21 g/mol
LogP1.04
Rot. Bonds

About (3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 129390859) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is (3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID129390859
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name(3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESN[C@H]1CCc2c(F)cccc2NC1=O
InChIInChI=1S/C10H11FN2O/c11-7-2-1-3-9-6(7)4-5-8(12)10(14)13-9/h1-3,8H,4-5,12H2,(H,13,14)/t8-/m0/s1
InChIKeyMXMZKWCMCAQUQR-QMMMGPOBSA-N
XLogP1.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 129390859) is (3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one is N[C@H]1CCc2c(F)cccc2NC1=O.
What is the InChIKey of (3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is MXMZKWCMCAQUQR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11FN2O/c11-7-2-1-3-9-6(7)4-5-8(12)10(14)13-9/h1-3,8H,4-5,12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 194.21 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 129390859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).