1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one

C29H31N5O2 — CID 123949914

IUPAC1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
SMILESC#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)C=CCN2CCCCC2C)CCCO4)c1
InChIInChI=1S/C29H31N5O2/c1-3-22-10-6-11-23(17-22)32-29-24-18-26-27(19-25(24)30-20-31-29)36-16-8-15-34(26)28(35)12-7-14-33-13-5-4-9-21(33)2/h1,6-7,10-12,17-21H,4-5,8-9,13-16H2,2H3,(H,30,31,32)
InChIKeyZXWUXTXJLQFCQO-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.90
Rot. Bonds5

About 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one

1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one (PubChem CID 123949914) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
PubChem CID123949914
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
SMILESC#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)C=CCN2CCCCC2C)CCCO4)c1
InChIInChI=1S/C29H31N5O2/c1-3-22-10-6-11-23(17-22)32-29-24-18-26-27(19-25(24)30-20-31-29)36-16-8-15-34(26)28(35)12-7-14-33-13-5-4-9-21(33)2/h1,6-7,10-12,17-21H,4-5,8-9,13-16H2,2H3,(H,30,31,32)
InChIKeyZXWUXTXJLQFCQO-UHFFFAOYSA-N
XLogP4.90
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one with MolForge

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Related Compounds

4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one
CID 123297823
1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
CID 123700033
N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 78107854
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
6,6,7,7-tetradeuterio-N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 73053620
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 78122170
4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 123572435
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one
CID 71585563
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one (CID 123949914) is 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one is C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)C=CCN2CCCCC2C)CCCO4)c1.
What is the InChIKey of 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is ZXWUXTXJLQFCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-3-22-10-6-11-23(17-22)32-29-24-18-26-27(19-25(24)30-20-31-29)36-16-8-15-34(26)28(35)12-7-14-33-13-5-4-9-21(33)2/h1,6-7,10-12,17-21H,4-5,8-9,13-16H2,2H3,(H,30,31,32).
What are the key properties of 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one?
1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 481.60 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 123949914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).