methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate

C30H32ClNO7S — CID 154954978

IUPACmethyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
SMILESCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCSCC(=O)OCc3ccccc3)cc1OC[C@H]2C(C)C
InChIInChI=1S/C30H32ClNO7S/c1-19(2)25-17-38-27-14-28(37-10-7-11-40-18-29(34)39-16-20-8-5-4-6-9-20)23(31)12-21(27)24-13-26(33)22(15-32(24)25)30(35)36-3/h4-6,8-9,12-15,19,25H,7,10-11,16-18H2,1-3H3/t25-/m0/s1
InChIKeyKDXOZHSWZSCAJE-VWLOTQADSA-N
MW586.11 g/mol
LogP5.79
Rot. Bonds11

About methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate

methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate (PubChem CID 154954978) has the molecular formula C30H32ClNO7S and a molecular weight of 586.11 g/mol. Its IUPAC name is methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
PubChem CID154954978
Molecular FormulaC30H32ClNO7S
Molecular Weight586.11 g/mol
Exact Mass585.16
IUPAC Namemethyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
SMILESCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCSCC(=O)OCc3ccccc3)cc1OC[C@H]2C(C)C
InChIInChI=1S/C30H32ClNO7S/c1-19(2)25-17-38-27-14-28(37-10-7-11-40-18-29(34)39-16-20-8-5-4-6-9-20)23(31)12-21(27)24-13-26(33)22(15-32(24)25)30(35)36-3/h4-6,8-9,12-15,19,25H,7,10-11,16-18H2,1-3H3/t25-/m0/s1
InChIKeyKDXOZHSWZSCAJE-VWLOTQADSA-N
XLogP5.79
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
The IUPAC name of methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate (CID 154954978) is methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate.
What is the SMILES notation for methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
The canonical SMILES for methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate is COC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCSCC(=O)OCc3ccccc3)cc1OC[C@H]2C(C)C.
What is the InChIKey of methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
The InChIKey is KDXOZHSWZSCAJE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32ClNO7S/c1-19(2)25-17-38-27-14-28(37-10-7-11-40-18-29(34)39-16-20-8-5-4-6-9-20)23(31)12-21(27)24-13-26(33)22(15-32(24)25)30(35)36-3/h4-6,8-9,12-15,19,25H,7,10-11,16-18H2,1-3H3/t25-/m0/s1.
What are the key properties of methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate has a molecular weight of 586.11 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-2-chloro-11-oxo-3-[3-(2-oxo-2-phenylmethoxyethyl)sulfanylpropoxy]-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate is sourced from PubChem (CID 154954978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).