1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C30H27FN6O3 — CID 25126749

IUPAC1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)ncnc3cc2OC)C1
InChIInChI=1S/C30H27FN6O3/c1-3-29(38)36-10-9-23(17-36)40-28-13-24-25(14-27(28)39-2)32-18-33-30(24)35-22-7-8-26-20(12-22)15-34-37(26)16-19-5-4-6-21(31)11-19/h3-8,11-15,18,23H,1,9-10,16-17H2,2H3,(H,32,33,35)/t23-/m0/s1
InChIKeyWFDXTAQESCMEDG-QHCPKHFHSA-N
MW538.58 g/mol
LogP5.08
Rot. Bonds8

About 1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 25126749) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID25126749
Molecular FormulaC30H27FN6O3
Molecular Weight538.58 g/mol
Exact Mass538.21
IUPAC Name1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)ncnc3cc2OC)C1
InChIInChI=1S/C30H27FN6O3/c1-3-29(38)36-10-9-23(17-36)40-28-13-24-25(14-27(28)39-2)32-18-33-30(24)35-22-7-8-26-20(12-22)15-34-37(26)16-19-5-4-6-21(31)11-19/h3-8,11-15,18,23H,1,9-10,16-17H2,2H3,(H,32,33,35)/t23-/m0/s1
InChIKeyWFDXTAQESCMEDG-QHCPKHFHSA-N
XLogP5.08
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 25126749) is 1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)ncnc3cc2OC)C1.
What is the InChIKey of 1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WFDXTAQESCMEDG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-3-29(38)36-10-9-23(17-36)40-28-13-24-25(14-27(28)39-2)32-18-33-30(24)35-22-7-8-26-20(12-22)15-34-37(26)16-19-5-4-6-21(31)11-19/h3-8,11-15,18,23H,1,9-10,16-17H2,2H3,(H,32,33,35)/t23-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 538.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25126749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).