(3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione

C18H17NO3 — CID 58222618

IUPAC(3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione
SMILESCc1cccc2c1C(=O)C[C@H](Cc1ccc(O)cc1)C(=O)N2
InChIInChI=1S/C18H17NO3/c1-11-3-2-4-15-17(11)16(21)10-13(18(22)19-15)9-12-5-7-14(20)8-6-12/h2-8,13,20H,9-10H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyKEKZMMJSBPKXDJ-ZDUSSCGKSA-N
MW295.34 g/mol
LogP3.08
Rot. Bonds2

About (3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione

(3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione (PubChem CID 58222618) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione
PubChem CID58222618
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione
SMILESCc1cccc2c1C(=O)C[C@H](Cc1ccc(O)cc1)C(=O)N2
InChIInChI=1S/C18H17NO3/c1-11-3-2-4-15-17(11)16(21)10-13(18(22)19-15)9-12-5-7-14(20)8-6-12/h2-8,13,20H,9-10H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyKEKZMMJSBPKXDJ-ZDUSSCGKSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione?
The IUPAC name of (3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione (CID 58222618) is (3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione.
What is the SMILES notation for (3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione is Cc1cccc2c1C(=O)C[C@H](Cc1ccc(O)cc1)C(=O)N2.
What is the InChIKey of (3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione?
The InChIKey is KEKZMMJSBPKXDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17NO3/c1-11-3-2-4-15-17(11)16(21)10-13(18(22)19-15)9-12-5-7-14(20)8-6-12/h2-8,13,20H,9-10H2,1H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione?
(3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione has a molecular weight of 295.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-1H-1-benzazepine-2,5-dione is sourced from PubChem (CID 58222618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).