2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide

C20H27F2N5O4 — CID 174267346

IUPAC2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide
SMILESC=CC=C1/C(=C\CNCC(N)=O)OCCn2cc(N(C=O)C(COCC)C(F)F)nc21
InChIInChI=1S/C20H27F2N5O4/c1-3-5-14-16(6-7-24-10-17(23)29)31-9-8-26-11-18(25-20(14)26)27(13-28)15(19(21)22)12-30-4-2/h3,5-6,11,13,15,19,24H,1,4,7-10,12H2,2H3,(H2,23,29)/b14-5?,16-6+
InChIKeyDHYDRYVLHQEBKI-NBMTYKQRSA-N
MW439.46 g/mol
LogP1.07
Rot. Bonds12

About 2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide

2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide (PubChem CID 174267346) has the molecular formula C20H27F2N5O4 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide.

Molecular Properties

Compound Name2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide
PubChem CID174267346
Molecular FormulaC20H27F2N5O4
Molecular Weight439.46 g/mol
Exact Mass439.20
IUPAC Name2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide
SMILESC=CC=C1/C(=C\CNCC(N)=O)OCCn2cc(N(C=O)C(COCC)C(F)F)nc21
InChIInChI=1S/C20H27F2N5O4/c1-3-5-14-16(6-7-24-10-17(23)29)31-9-8-26-11-18(25-20(14)26)27(13-28)15(19(21)22)12-30-4-2/h3,5-6,11,13,15,19,24H,1,4,7-10,12H2,2H3,(H2,23,29)/b14-5?,16-6+
InChIKeyDHYDRYVLHQEBKI-NBMTYKQRSA-N
XLogP1.07
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide?
The IUPAC name of 2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide (CID 174267346) is 2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide.
What is the SMILES notation for 2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide?
The canonical SMILES for 2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide is C=CC=C1/C(=C\CNCC(N)=O)OCCn2cc(N(C=O)C(COCC)C(F)F)nc21.
What is the InChIKey of 2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide?
The InChIKey is DHYDRYVLHQEBKI-NBMTYKQRSA-N. The full InChI is InChI=1S/C20H27F2N5O4/c1-3-5-14-16(6-7-24-10-17(23)29)31-9-8-26-11-18(25-20(14)26)27(13-28)15(19(21)22)12-30-4-2/h3,5-6,11,13,15,19,24H,1,4,7-10,12H2,2H3,(H2,23,29)/b14-5?,16-6+.
What are the key properties of 2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide?
2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide has a molecular weight of 439.46 g/mol, XLogP of 1.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-[2-[(3-ethoxy-1,1-difluoropropan-2-yl)-formylamino]-9-prop-2-enylidene-5,6-dihydroimidazo[1,2-d][1,4]oxazepin-8-ylidene]ethyl]amino]acetamide is sourced from PubChem (CID 174267346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).