1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H31ClFN7O3 — CID 140746216

IUPAC1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(O[C@H](CN4[C@@H](F)COC[C@@H]4Cl)c4c(C)ccc5[nH]ncc45)ccc23)CC1
InChIInChI=1S/C29H31ClFN7O3/c1-3-27(39)36-8-10-37(11-9-36)29-20-6-5-19(12-23(20)32-17-33-29)41-24(14-38-25(30)15-40-16-26(38)31)28-18(2)4-7-22-21(28)13-34-35-22/h3-7,12-13,17,24-26H,1,8-11,14-16H2,2H3,(H,34,35)/t24-,25-,26-/m1/s1
InChIKeyAUUAGWVICFAKTR-TWJOJJKGSA-N
MW580.06 g/mol
LogP3.96
Rot. Bonds7

About 1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 140746216) has the molecular formula C29H31ClFN7O3 and a molecular weight of 580.06 g/mol. Its IUPAC name is 1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID140746216
Molecular FormulaC29H31ClFN7O3
Molecular Weight580.06 g/mol
Exact Mass579.22
IUPAC Name1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(O[C@H](CN4[C@@H](F)COC[C@@H]4Cl)c4c(C)ccc5[nH]ncc45)ccc23)CC1
InChIInChI=1S/C29H31ClFN7O3/c1-3-27(39)36-8-10-37(11-9-36)29-20-6-5-19(12-23(20)32-17-33-29)41-24(14-38-25(30)15-40-16-26(38)31)28-18(2)4-7-22-21(28)13-34-35-22/h3-7,12-13,17,24-26H,1,8-11,14-16H2,2H3,(H,34,35)/t24-,25-,26-/m1/s1
InChIKeyAUUAGWVICFAKTR-TWJOJJKGSA-N
XLogP3.96
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 140746216) is 1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(O[C@H](CN4[C@@H](F)COC[C@@H]4Cl)c4c(C)ccc5[nH]ncc45)ccc23)CC1.
What is the InChIKey of 1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AUUAGWVICFAKTR-TWJOJJKGSA-N. The full InChI is InChI=1S/C29H31ClFN7O3/c1-3-27(39)36-8-10-37(11-9-36)29-20-6-5-19(12-23(20)32-17-33-29)41-24(14-38-25(30)15-40-16-26(38)31)28-18(2)4-7-22-21(28)13-34-35-22/h3-7,12-13,17,24-26H,1,8-11,14-16H2,2H3,(H,34,35)/t24-,25-,26-/m1/s1.
What are the key properties of 1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 580.06 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[(1S)-2-[(3S,5S)-3-chloro-5-fluoromorpholin-4-yl]-1-(5-methyl-1H-indazol-4-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 140746216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).