(3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C22H19F3N2O2 — CID 90037713

IUPAC(3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc2ccccc2c1CN1C(=O)[C@@H](N)COc2c1cccc2C(F)(F)F
InChIInChI=1S/C22H19F3N2O2/c1-13-9-10-14-5-2-3-6-15(14)16(13)11-27-19-8-4-7-17(22(23,24)25)20(19)29-12-18(26)21(27)28/h2-10,18H,11-12,26H2,1H3/t18-/m0/s1
InChIKeyPBARXCMJAFCTAT-SFHVURJKSA-N
MW400.40 g/mol
LogP4.42
Rot. Bonds2

About (3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 90037713) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is (3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID90037713
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name(3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc2ccccc2c1CN1C(=O)[C@@H](N)COc2c1cccc2C(F)(F)F
InChIInChI=1S/C22H19F3N2O2/c1-13-9-10-14-5-2-3-6-15(14)16(13)11-27-19-8-4-7-17(22(23,24)25)20(19)29-12-18(26)21(27)28/h2-10,18H,11-12,26H2,1H3/t18-/m0/s1
InChIKeyPBARXCMJAFCTAT-SFHVURJKSA-N
XLogP4.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 90037713) is (3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1ccc2ccccc2c1CN1C(=O)[C@@H](N)COc2c1cccc2C(F)(F)F.
What is the InChIKey of (3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is PBARXCMJAFCTAT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-13-9-10-14-5-2-3-6-15(14)16(13)11-27-19-8-4-7-17(22(23,24)25)20(19)29-12-18(26)21(27)28/h2-10,18H,11-12,26H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 400.40 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 90037713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).