(Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal

C21H24FN4O2P — CID 142362099

IUPAC(Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal
SMILESCc1nc2c(F)cc(/C(=C/C=O)PC3C=CC(N4CCNCC4)=CN3C)cc2o1
InChIInChI=1S/C21H24FN4O2P/c1-14-24-21-17(22)11-15(12-18(21)28-14)19(5-10-27)29-20-4-3-16(13-25(20)2)26-8-6-23-7-9-26/h3-5,10-13,20,23,29H,6-9H2,1-2H3/b19-5-
InChIKeyGWLMWKVJGZKYSR-IPKBDRFQSA-N
MW414.42 g/mol
LogP3.07
Rot. Bonds5

About (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal

(Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal (PubChem CID 142362099) has the molecular formula C21H24FN4O2P and a molecular weight of 414.42 g/mol. Its IUPAC name is (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal
PubChem CID142362099
Molecular FormulaC21H24FN4O2P
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name(Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal
SMILESCc1nc2c(F)cc(/C(=C/C=O)PC3C=CC(N4CCNCC4)=CN3C)cc2o1
InChIInChI=1S/C21H24FN4O2P/c1-14-24-21-17(22)11-15(12-18(21)28-14)19(5-10-27)29-20-4-3-16(13-25(20)2)26-8-6-23-7-9-26/h3-5,10-13,20,23,29H,6-9H2,1-2H3/b19-5-
InChIKeyGWLMWKVJGZKYSR-IPKBDRFQSA-N
XLogP3.07
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal with MolForge

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Launch Full Analysis

Related Compounds

7-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-2-piperazin-1-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 170553865
2-[(Z)-1-(4-methylimidazol-1-yl)prop-1-enyl]phosphanyl-5-piperazin-1-yl-2H-pyridine-1-carbaldehyde
CID 145199985
4-fluoro-2-methyl-6-methyliodanuidyl-1,3-benzoxazole
CID 176929490
2-methyl-5-piperazin-1-yl-1,3-oxazole-4-carboxylic acid
CID 165440819
8-fluoro-2-methyl-4-piperazin-1-ylquinoline
CID 39732499
5,8-difluoro-2-methyl-4-piperazin-1-ylquinoline
CID 121236908
2,4-dimethyl-N-(5-piperazin-1-yl-2-pyridinyl)-1,3-oxazole-5-carboxamide;hydrochloride
CID 119494520
2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 82510160
1-(2-methyl-1-benzofuran-6-yl)piperazine
CID 82614048
5,7-difluoro-2-piperazin-1-yl-1,3-benzoxazole
CID 82231812
7-amino-N-[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 137488629
1-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine
CID 176811584

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal?
The IUPAC name of (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal (CID 142362099) is (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal.
What is the SMILES notation for (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal?
The canonical SMILES for (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal is Cc1nc2c(F)cc(/C(=C/C=O)PC3C=CC(N4CCNCC4)=CN3C)cc2o1.
What is the InChIKey of (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal?
The InChIKey is GWLMWKVJGZKYSR-IPKBDRFQSA-N. The full InChI is InChI=1S/C21H24FN4O2P/c1-14-24-21-17(22)11-15(12-18(21)28-14)19(5-10-27)29-20-4-3-16(13-25(20)2)26-8-6-23-7-9-26/h3-5,10-13,20,23,29H,6-9H2,1-2H3/b19-5-.
What are the key properties of (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal?
(Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal has a molecular weight of 414.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-3-[(1-methyl-5-piperazin-1-yl-2H-pyridin-2-yl)phosphanyl]prop-2-enal is sourced from PubChem (CID 142362099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).