(2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

C14H19NO — CID 42500743

IUPAC(2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC[C@H]1CN(CC2CC2)Cc2ccccc2O1
InChIInChI=1S/C14H19NO/c1-11-8-15(9-12-6-7-12)10-13-4-2-3-5-14(13)16-11/h2-5,11-12H,6-10H2,1H3/t11-/m0/s1
InChIKeyZMQVHKVCFAOIFA-NSHDSACASA-N
MW217.31 g/mol
LogP2.68
Rot. Bonds2

About (2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

(2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42500743) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42500743
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC[C@H]1CN(CC2CC2)Cc2ccccc2O1
InChIInChI=1S/C14H19NO/c1-11-8-15(9-12-6-7-12)10-13-4-2-3-5-14(13)16-11/h2-5,11-12H,6-10H2,1H3/t11-/m0/s1
InChIKeyZMQVHKVCFAOIFA-NSHDSACASA-N
XLogP2.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-(cyclopropylmethyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42423634
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
CID 118758965
2-methyl-4-(2-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45202916
(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42438630
2-methyl-4-[(5-methyl-1H-imidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126464538
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
CID 45213701
4-[3-(furan-2-yl)-2-methylprop-2-enyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 75100512
2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45208406
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one
CID 126464747
[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 166099874
4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870723
(2S)-2-methyl-2,3-dihydro-1-benzofuran
CID 7359194

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 42500743) is (2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is C[C@H]1CN(CC2CC2)Cc2ccccc2O1.
What is the InChIKey of (2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ZMQVHKVCFAOIFA-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO/c1-11-8-15(9-12-6-7-12)10-13-4-2-3-5-14(13)16-11/h2-5,11-12H,6-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
(2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 217.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42500743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).