2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one

C26H28FN5O2 — CID 170115863

IUPAC2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCCN(c2cccc4ccccc24)C3)CC1
InChIInChI=1S/C26H28FN5O2/c1-18(27)25(33)31-15-13-30(14-16-31)24-21-10-6-12-32(17-22(21)28-26(29-24)34-2)23-11-5-8-19-7-3-4-9-20(19)23/h3-5,7-9,11H,1,6,10,12-17H2,2H3
InChIKeySJXLTNYFYLUYKQ-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.72
Rot. Bonds4

About 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 170115863) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID170115863
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCCN(c2cccc4ccccc24)C3)CC1
InChIInChI=1S/C26H28FN5O2/c1-18(27)25(33)31-15-13-30(14-16-31)24-21-10-6-12-32(17-22(21)28-26(29-24)34-2)23-11-5-8-19-7-3-4-9-20(19)23/h3-5,7-9,11H,1,6,10,12-17H2,2H3
InChIKeySJXLTNYFYLUYKQ-UHFFFAOYSA-N
XLogP3.72
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138637981
acetonitrile;1-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 142595171
1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 146609563
1-[4-[8-(8-chloronaphthalen-1-yl)-2-methoxy-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146433008
2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138637786
2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138637778
2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 155348560
2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 163256412
1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 156843538
1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 138637956
2-fluoro-1-[4-[8-fluoro-2-methoxy-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154990726
acetonitrile;1-[4-[2-[(1-ethylazetidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 142595285

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 170115863) is 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCCN(c2cccc4ccccc24)C3)CC1.
What is the InChIKey of 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SJXLTNYFYLUYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-18(27)25(33)31-15-13-30(14-16-31)24-21-10-6-12-32(17-22(21)28-26(29-24)34-2)23-11-5-8-19-7-3-4-9-20(19)23/h3-5,7-9,11H,1,6,10,12-17H2,2H3.
What are the key properties of 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 461.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170115863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).