(7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C23H29NO7 — CID 148953915

IUPAC(7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2
InChIInChI=1S/C23H29NO7/c1-23(2,3)21-13-31-18-11-20(30-8-6-7-28-4)19(29-5)9-14(18)16-10-17(25)15(22(26)27)12-24(16)21/h9-12,21H,6-8,13H2,1-5H3,(H,26,27)/t21-/m0/s1
InChIKeyPQMAMDUBYCMNAT-NRFANRHFSA-N
MW431.49 g/mol
LogP3.62
Rot. Bonds7

About (7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

(7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 148953915) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is (7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID148953915
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name(7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2
InChIInChI=1S/C23H29NO7/c1-23(2,3)21-13-31-18-11-20(30-8-6-7-28-4)19(29-5)9-14(18)16-10-17(25)15(22(26)27)12-24(16)21/h9-12,21H,6-8,13H2,1-5H3,(H,26,27)/t21-/m0/s1
InChIKeyPQMAMDUBYCMNAT-NRFANRHFSA-N
XLogP3.62
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of (7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 148953915) is (7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for (7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for (7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2.
What is the InChIKey of (7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is PQMAMDUBYCMNAT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29NO7/c1-23(2,3)21-13-31-18-11-20(30-8-6-7-28-4)19(29-5)9-14(18)16-10-17(25)15(22(26)27)12-24(16)21/h9-12,21H,6-8,13H2,1-5H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
(7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 148953915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).