N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide

C27H29FN4O3 — CID 130342469

IUPACN-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide
SMILESC=CC(=O)N(CC)/C(=C\C)C(O)c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1
InChIInChI=1S/C27H29FN4O3/c1-4-24(32(6-3)25(33)5-2)27(34)18-7-10-22(28)21(15-18)26-20-9-8-19(16-23(20)29-17-30-26)31-11-13-35-14-12-31/h4-5,7-10,15-17,27,34H,2,6,11-14H2,1,3H3/b24-4-
InChIKeyUWUQQMKRBBHGQR-QDPJQKAKSA-N
MW476.55 g/mol
LogP4.24
Rot. Bonds7

About N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide

N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide (PubChem CID 130342469) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide
PubChem CID130342469
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC NameN-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide
SMILESC=CC(=O)N(CC)/C(=C\C)C(O)c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1
InChIInChI=1S/C27H29FN4O3/c1-4-24(32(6-3)25(33)5-2)27(34)18-7-10-22(28)21(15-18)26-20-9-8-19(16-23(20)29-17-30-26)31-11-13-35-14-12-31/h4-5,7-10,15-17,27,34H,2,6,11-14H2,1,3H3/b24-4-
InChIKeyUWUQQMKRBBHGQR-QDPJQKAKSA-N
XLogP4.24
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide
CID 135268780
ethane;(2E,4Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,3-dimethyl-5-(methylideneamino)penta-2,4-dien-1-ol
CID 144744887
(5,6-dimethylpyrazin-2-yl)-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]methanol
CID 118954958
(4-chloro-5-fluoro-3-pyridinyl)-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]methanol
CID 86294562
N-[1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methylbut-2-en-2-yl]prop-2-en-1-imine;propan-1-ol
CID 144744910
[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyridazin-3-yl)methanol
CID 118954974
2-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2-(1-propan-2-ylpyrazol-4-yl)acetaldehyde
CID 135268374
ethane;[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(3-methylpyridazin-4-yl)methanamine
CID 144744998
[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanol
CID 118955010
4-[4-[5-[1-(3,5-difluoro-4-pyridinyl)prop-2-ynyl]-2-fluorophenyl]quinazolin-7-yl]morpholine
CID 123743146
ethane;4-[4-[2-fluoro-5-[1-(6-methoxypyridazin-3-yl)ethyl]phenyl]quinazolin-7-yl]morpholine
CID 144744804
4-[4-[2-fluoro-5-[methoxy-(3-methylpyrazin-2-yl)methyl]phenyl]quinazolin-7-yl]morpholine
CID 118954815

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide?
The IUPAC name of N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide (CID 130342469) is N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide.
What is the SMILES notation for N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide?
The canonical SMILES for N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide is C=CC(=O)N(CC)/C(=C\C)C(O)c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1.
What is the InChIKey of N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide?
The InChIKey is UWUQQMKRBBHGQR-QDPJQKAKSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-4-24(32(6-3)25(33)5-2)27(34)18-7-10-22(28)21(15-18)26-20-9-8-19(16-23(20)29-17-30-26)31-11-13-35-14-12-31/h4-5,7-10,15-17,27,34H,2,6,11-14H2,1,3H3/b24-4-.
What are the key properties of N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide?
N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide has a molecular weight of 476.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide is sourced from PubChem (CID 130342469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).