methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C23H26ClNO5 — CID 146370536

IUPACmethyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)N(C(O)C1CCOCC1)C2
InChIInChI=1S/C23H26ClNO5/c1-28-23(27)17-5-6-18-13-25(22(26)15-7-9-29-10-8-15)20(14-30-21(18)12-17)16-3-2-4-19(24)11-16/h2-6,11-12,15,20,22,26H,7-10,13-14H2,1H3/t20-,22?/m1/s1
InChIKeyBIFAARLTGDVFSB-PSDZMVHGSA-N
MW431.92 g/mol
LogP3.81
Rot. Bonds4

About methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 146370536) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID146370536
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Namemethyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)N(C(O)C1CCOCC1)C2
InChIInChI=1S/C23H26ClNO5/c1-28-23(27)17-5-6-18-13-25(22(26)15-7-9-29-10-8-15)20(14-30-21(18)12-17)16-3-2-4-19(24)11-16/h2-6,11-12,15,20,22,26H,7-10,13-14H2,1H3/t20-,22?/m1/s1
InChIKeyBIFAARLTGDVFSB-PSDZMVHGSA-N
XLogP3.81
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 146370536) is methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)N(C(O)C1CCOCC1)C2.
What is the InChIKey of methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is BIFAARLTGDVFSB-PSDZMVHGSA-N. The full InChI is InChI=1S/C23H26ClNO5/c1-28-23(27)17-5-6-18-13-25(22(26)15-7-9-29-10-8-15)20(14-30-21(18)12-17)16-3-2-4-19(24)11-16/h2-6,11-12,15,20,22,26H,7-10,13-14H2,1H3/t20-,22?/m1/s1.
What are the key properties of methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 146370536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).