3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C25H30N2O7 — CID 155698498

IUPAC3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCCCCOC(=O)NCCCOc1cc2c(cc1C1CC1)-c1cc(=O)c(C(=O)O)cn1CCO2
InChIInChI=1S/C25H30N2O7/c1-2-3-9-34-25(31)26-7-4-10-32-22-14-23-18(12-17(22)16-5-6-16)20-13-21(28)19(24(29)30)15-27(20)8-11-33-23/h12-16H,2-11H2,1H3,(H,26,31)(H,29,30)
InChIKeyDYGBSPZPMDIMRF-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.78
Rot. Bonds10

About 3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 155698498) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is 3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID155698498
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCCCCOC(=O)NCCCOc1cc2c(cc1C1CC1)-c1cc(=O)c(C(=O)O)cn1CCO2
InChIInChI=1S/C25H30N2O7/c1-2-3-9-34-25(31)26-7-4-10-32-22-14-23-18(12-17(22)16-5-6-16)20-13-21(28)19(24(29)30)15-27(20)8-11-33-23/h12-16H,2-11H2,1H3,(H,26,31)(H,29,30)
InChIKeyDYGBSPZPMDIMRF-UHFFFAOYSA-N
XLogP3.78
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 142344263
(7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 162187535
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
CID 86703758
4-cyclopropyl-5-(2-methylpropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid;propane
CID 142344107
tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]carbamate;ethane;propane
CID 142344187
2-oxo-9,10-dipropoxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251775
4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 146742018
(2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 130354881
6-methoxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
CID 146180846
(7R)-2-ethyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462162
tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane
CID 142344329
(7R)-3-(3-methoxypropoxy)-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462332

Frequently Asked Questions

What is the IUPAC name of 3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of 3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 155698498) is 3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for 3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for 3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is CCCCOC(=O)NCCCOc1cc2c(cc1C1CC1)-c1cc(=O)c(C(=O)O)cn1CCO2.
What is the InChIKey of 3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is DYGBSPZPMDIMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-2-3-9-34-25(31)26-7-4-10-32-22-14-23-18(12-17(22)16-5-6-16)20-13-21(28)19(24(29)30)15-27(20)8-11-33-23/h12-16H,2-11H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 470.52 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 155698498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).