(E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one

C27H30N6O3 — CID 150705792

IUPAC(E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIInChI=1S/C27H30N6O3/c1-31(2)12-5-8-25(34)33-14-15-36-24-16-19(9-10-23(24)33)26(35)32-13-11-21(18-32)29-27-28-17-20-6-3-4-7-22(20)30-27/h3-10,16-17,21H,11-15,18H2,1-2H3,(H,28,29,30)/b8-5+/t21-/m1/s1
InChIKeyJMVIDMZVTXZHKA-WKOQKXSESA-N
MW486.58 g/mol
LogP2.80
Rot. Bonds6

About (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one (PubChem CID 150705792) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one
PubChem CID150705792
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name(E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIInChI=1S/C27H30N6O3/c1-31(2)12-5-8-25(34)33-14-15-36-24-16-19(9-10-23(24)33)26(35)32-13-11-21(18-32)29-27-28-17-20-6-3-4-7-22(20)30-27/h3-10,16-17,21H,11-15,18H2,1-2H3,(H,28,29,30)/b8-5+/t21-/m1/s1
InChIKeyJMVIDMZVTXZHKA-WKOQKXSESA-N
XLogP2.80
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one (CID 150705792) is (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21.
What is the InChIKey of (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one?
The InChIKey is JMVIDMZVTXZHKA-WKOQKXSESA-N. The full InChI is InChI=1S/C27H30N6O3/c1-31(2)12-5-8-25(34)33-14-15-36-24-16-19(9-10-23(24)33)26(35)32-13-11-21(18-32)29-27-28-17-20-6-3-4-7-22(20)30-27/h3-10,16-17,21H,11-15,18H2,1-2H3,(H,28,29,30)/b8-5+/t21-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one has a molecular weight of 486.58 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]but-2-en-1-one is sourced from PubChem (CID 150705792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).