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

C26H28ClN5O2 — CID 146433008

IUPAC1-[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
SMILESC=CC(=O)N1CCN(c2nc(OC)nc3c2CCCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C26H28ClN5O2/c1-3-23(33)30-13-15-31(16-14-30)25-19-9-6-12-32(17-21(19)28-26(29-25)34-2)22-11-5-8-18-7-4-10-20(27)24(18)22/h3-5,7-8,10-11H,1,6,9,12-17H2,2H3
InChIKeyNEOGDIUPTUFJLU-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.08
Rot. Bonds4

About 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

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 (PubChem CID 146433008) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146433008
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name1-[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
SMILESC=CC(=O)N1CCN(c2nc(OC)nc3c2CCCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C26H28ClN5O2/c1-3-23(33)30-13-15-31(16-14-30)25-19-9-6-12-32(17-21(19)28-26(29-25)34-2)22-11-5-8-18-7-4-10-20(27)24(18)22/h3-5,7-8,10-11H,1,6,9,12-17H2,2H3
InChIKeyNEOGDIUPTUFJLU-UHFFFAOYSA-N
XLogP4.08
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[4-[7-(3-chloro-2-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 142595030
(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one
CID 142595046
1-[4-[2-methoxy-7-(3-methoxy-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 142595099
7-(8-chloronaphthalen-1-yl)-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 178000351
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
(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile
CID 146609471
(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide
CID 142595436
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
(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
CID 146609706
7-(8-chloronaphthalen-1-yl)-2,4-dimethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 170416265
3-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]cyclopent-2-en-1-one
CID 142595384
7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
CID 164925325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(c2nc(OC)nc3c2CCCN(c2cccc4cccc(Cl)c24)C3)CC1.
What is the InChIKey of 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?
The InChIKey is NEOGDIUPTUFJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-3-23(33)30-13-15-31(16-14-30)25-19-9-6-12-32(17-21(19)28-26(29-25)34-2)22-11-5-8-18-7-4-10-20(27)24(18)22/h3-5,7-8,10-11H,1,6,9,12-17H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 478.00 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146433008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).